CID 494172

Nsc207812

Structural Information

Molecular Formula
C11H8ClO2S3
SMILES
C1=CC(=CC=C1C2=CC(=[S+]S2)SCC(=O)O)Cl
InChI
InChI=1S/C11H7ClO2S3/c12-8-3-1-7(2-4-8)9-5-11(17-16-9)15-6-10(13)14/h1-5H,6H2/p+1
InChIKey
SVMDGHOTCMKGGN-UHFFFAOYSA-O
Compound name
2-[5-(4-chlorophenyl)dithiol-2-ium-3-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.9375 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.94478 158.2
[M+Na]+ 325.92672 167.6
[M-H]- 301.93022 163.9
[M+NH4]+ 320.97132 175.5
[M+K]+ 341.90066 154.6
[M+H-H2O]+ 285.93476 156.9
[M+HCOO]- 347.93570 161.2
[M+CH3COO]- 361.95135 188.0
[M+Na-2H]- 323.91217 158.7
[M]+ 302.93695 160.1
[M]- 302.93805 160.1
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.