CID 77608

3989-75-1

Structural Information

Molecular Formula
C24H12O2S2
SMILES
C1=CC=C2C(=C1)C=CC3=C2C(=O)C(=C4C(=O)C5=C(S4)C=CC6=CC=CC=C65)S3
InChI
InChI=1S/C24H12O2S2/c25-21-19-15-7-3-1-5-13(15)9-11-17(19)27-23(21)24-22(26)20-16-8-4-2-6-14(16)10-12-18(20)28-24/h1-12H
InChIKey
RNJIWICOCATEFH-UHFFFAOYSA-N
Compound name
2-(1-oxobenzo[e][1]benzothiol-2-ylidene)benzo[e][1]benzothiol-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

128
Patents

396.02786 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.03514 191.5
[M+Na]+ 419.01708 204.9
[M-H]- 395.02058 202.7
[M+NH4]+ 414.06168 211.7
[M+K]+ 434.99102 196.7
[M+H-H2O]+ 379.02512 187.4
[M+HCOO]- 441.02606 203.1
[M+CH3COO]- 455.04171 203.2
[M+Na-2H]- 417.00253 192.5
[M]+ 396.02731 197.2
[M]- 396.02841 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe