PubChemLite - 53304-32-8 (C24H12N2OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N6C5=NC7=CC=CC=C76)S2

InChI

InChI=1S/C24H12N2OS/c27-24-16-10-9-14-13-5-1-4-8-19(13)28-20-12-11-15(21(16)22(14)20)23-25-17-6-2-3-7-18(17)26(23)24/h1-12H

InChIKey

ILJFZTTYWNIYPS-UHFFFAOYSA-N

Compound name

22-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.016,21.023,27]heptacosa-1(25),2,4,6,8,12(26),13,15(27),16,18,20,23-dodecaen-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]+	377.07433	183.6
[M+Na]+	399.05627	198.5
[M-H]-	375.05977	190.3
[M+NH4]+	394.10087	201.5
[M+K]+	415.03021	189.8
[M+H-H2O]+	359.06431	173.9
[M+HCOO]-	421.06525	197.4
[M+CH3COO]-	435.08090	195.0
[M+Na-2H]-	397.04172	193.9
[M]+	376.06650	193.8
[M]-	376.06760	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.07433

183.6

[M+Na]+

399.05627

198.5

[M-H]-

375.05977

190.3

[M+NH4]+

394.10087

201.5

[M+K]+

415.03021

189.8

[M+H-H2O]+

359.06431

173.9

[M+HCOO]-

421.06525

197.4

[M+CH3COO]-

435.08090

195.0

[M+Na-2H]-

397.04172

193.9

[M]+

376.06650

193.8

[M]-

376.06760

193.8

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

53304-32-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe