PubChemLite - Tjipanazole k (C20H11Cl2N3O)

Structural Information

Molecular Formula

SMILES

C1C2=C3C4=C(C=CC(=C4)Cl)NC3=C5C(=C2C(=O)N1)C6=C(N5)C=CC(=C6)Cl

InChI

InChI=1S/C20H11Cl2N3O/c21-8-1-3-13-10(5-8)15-12-7-23-20(26)17(12)16-11-6-9(22)2-4-14(11)25-19(16)18(15)24-13/h1-6,24-25H,7H2,(H,23,26)

InChIKey

TVMMZYBZNKBAOH-UHFFFAOYSA-N

Compound name

7,19-dichloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-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]+	380.03520	186.3
[M+Na]+	402.01714	202.7
[M-H]-	378.02064	189.4
[M+NH4]+	397.06174	204.8
[M+K]+	417.99108	191.6
[M+H-H2O]+	362.02518	180.5
[M+HCOO]-	424.02612	193.3
[M+CH3COO]-	438.04177	197.0
[M+Na-2H]-	400.00259	187.1
[M]+	379.02737	192.6
[M]-	379.02847	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.03520

186.3

[M+Na]+

402.01714

202.7

[M-H]-

378.02064

189.4

[M+NH4]+

397.06174

204.8

[M+K]+

417.99108

191.6

[M+H-H2O]+

362.02518

180.5

[M+HCOO]-

424.02612

193.3

[M+CH3COO]-

438.04177

197.0

[M+Na-2H]-

400.00259

187.1

[M]+

379.02737

192.6

[M]-

379.02847

192.6

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

Tjipanazole k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe