11-(6-chloro-1,3-benzodioxol-5-yl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one (C24H25ClN2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C)NC3=C(C(N2)C4=CC5=C(C=C4Cl)OCO5)C(=O)CC(C3)(C)C

InChI

InChI=1S/C24H25ClN2O3/c1-12-5-16-17(6-13(12)2)27-23(14-7-20-21(8-15(14)25)30-11-29-20)22-18(26-16)9-24(3,4)10-19(22)28/h5-8,23,26-27H,9-11H2,1-4H3

InChIKey

IOYBVXGEPKKEBH-UHFFFAOYSA-N

Compound name

6-(6-chloro-1,3-benzodioxol-5-yl)-2,3,9,9-tetramethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	425.162636	205.1
[M+Na]+	447.144578	215.8
[M-H]-	423.148084	212.0
[M+NH4]+	442.189183	216.5
[M+K]+	463.118518	212.3
[M+H-H2O]+	407.152620	196.7
[M+HCOO]-	469.153561	209.1
[M+CH3COO]-	483.169211	213.3
[M+Na-2H]-	445.130026	204.0
[M]+	424.15481142	203.8
[M]-	424.15590858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.162636

205.1

[M+Na]+

447.144578

215.8

[M-H]-

423.148084

212.0

[M+NH4]+

442.189183

216.5

[M+K]+

463.118518

212.3

[M+H-H2O]+

407.152620

196.7

[M+HCOO]-

469.153561

209.1

[M+CH3COO]-

483.169211

213.3

[M+Na-2H]-

445.130026

204.0

[M]+

424.15481142

203.8

[M]-

424.15590858

203.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

11-(6-chloro-1,3-benzodioxol-5-yl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe