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 179.4
[M+Na]+ 397.01095 188.7
[M-H]- 373.01445 184.7
[M+NH4]+ 392.05555 190.9
[M+K]+ 412.98489 179.8
[M+H-H2O]+ 357.01899 172.7
[M+HCOO]- 419.01993 185.2
[M+CH3COO]- 433.03558 188.5
[M+Na-2H]- 394.99640 178.1
[M]+ 374.02118 182.1
[M]- 374.02228 182.1
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.