PubChemLite - Einecs 268-468-0 (C25H15ClN2OS)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N3C(=N2)C4=C5C(=C(C=C4)SC6=CC=C(C=C6)Cl)C=CC=C5C3=O

InChI

InChI=1S/C25H15ClN2OS/c1-14-5-11-21-20(13-14)27-24-18-10-12-22(30-16-8-6-15(26)7-9-16)17-3-2-4-19(23(17)18)25(29)28(21)24/h2-13H,1H3

InChIKey

UQJPNWRXYFYENA-UHFFFAOYSA-N

Compound name

17-(4-chlorophenyl)sulfanyl-6-methyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-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]+	427.06664	201.8
[M+Na]+	449.04858	217.6
[M-H]-	425.05208	210.4
[M+NH4]+	444.09318	217.1
[M+K]+	465.02252	207.8
[M+H-H2O]+	409.05662	192.6
[M+HCOO]-	471.05756	212.8
[M+CH3COO]-	485.07321	212.8
[M+Na-2H]-	447.03403	206.7
[M]+	426.05881	213.7
[M]-	426.05991	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.06664

201.8

[M+Na]+

449.04858

217.6

[M-H]-

425.05208

210.4

[M+NH4]+

444.09318

217.1

[M+K]+

465.02252

207.8

[M+H-H2O]+

409.05662

192.6

[M+HCOO]-

471.05756

212.8

[M+CH3COO]-

485.07321

212.8

[M+Na-2H]-

447.03403

206.7

[M]+

426.05881

213.7

[M]-

426.05991

213.7

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

Einecs 268-468-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe