CID 2451153

4-[5-(benzylsulfanyl)-2-sulfanylidene-2,3-dihydro-1,3,4-thiadiazol-3-yl]benzoic acid

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]+ 361.01338 176.7
[M+Na]+ 382.99532 187.4
[M-H]- 358.99882 182.5
[M+NH4]+ 378.03992 188.9
[M+K]+ 398.96926 178.0
[M+H-H2O]+ 343.00336 170.3
[M+HCOO]- 405.00430 182.7
[M+CH3COO]- 419.01995 186.4
[M+Na-2H]- 380.98077 174.9
[M]+ 360.00555 178.8
[M]- 360.00665 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.