CID 2451153

733794-42-8

Structural Information

Molecular Formula
C16H12N2O2S3
SMILES
C1=CC=C(C=C1)CSC2=NN(C(=S)S2)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C16H12N2O2S3/c19-14(20)12-6-8-13(9-7-12)18-16(21)23-15(17-18)22-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKey
NOIXLVHHHWFZJF-UHFFFAOYSA-N
Compound name
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.0061 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.013376 176.7
[M+Na]+ 382.995318 187.4
[M-H]- 358.998824 182.5
[M+NH4]+ 378.039923 188.9
[M+K]+ 398.969258 178.0
[M+H-H2O]+ 343.003360 170.3
[M+HCOO]- 405.004301 182.7
[M+CH3COO]- 419.019951 186.4
[M+Na-2H]- 380.980766 174.9
[M]+ 360.00555142 178.8
[M]- 360.00664858 178.8
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.