CID 3736474

4-(((5-(benzylthio)-1,3,4-thiadiazol-2-yl)thio)methyl)benzoic acid

Structural Information

Molecular Formula
C17H14N2O2S3
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)SCC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C17H14N2O2S3/c20-15(21)14-8-6-13(7-9-14)11-23-17-19-18-16(24-17)22-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21)
InChIKey
DPWVEWPRPGBVQR-UHFFFAOYSA-N
Compound name
4-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

374.02173 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02901 175.2
[M+Na]+ 397.01095 187.7
[M+NH4]+ 392.05555 183.2
[M+K]+ 412.98489 177.0
[M-H]- 373.01445 180.0
[M+Na-2H]- 394.99640 182.5
[M]+ 374.02118 179.7
[M]- 374.02228 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.