CID 494169

Nsc197042

Structural Information

Molecular Formula
C17H12ClOS3
SMILES
C1=CC=C(C=C1)C(=O)CSC2=[S+]SC(=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12ClOS3/c18-14-8-6-13(7-9-14)16-10-17(22-21-16)20-11-15(19)12-4-2-1-3-5-12/h1-10H,11H2/q+1
InChIKey
XOBWFDFNTAFUQK-UHFFFAOYSA-N
Compound name
2-[5-(4-chlorophenyl)dithiol-2-ium-3-yl]sulfanyl-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.97388 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.98116 177.9
[M+Na]+ 385.96310 187.4
[M-H]- 361.96660 187.5
[M+NH4]+ 381.00770 193.4
[M+K]+ 401.93704 173.4
[M+H-H2O]+ 345.97114 175.1
[M+HCOO]- 407.97208 182.2
[M+CH3COO]- 421.98773 201.6
[M+Na-2H]- 383.94855 178.1
[M]+ 362.97333 180.3
[M]- 362.97443 180.3
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

No patent data available for this compound.