CID 155925512

2-{[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl}benzoic acid

Structural Information

Molecular Formula
C16H11N3O4S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=NN=C(S2)C3=CC=C(C=C3)O)C(=O)O
InChI
InChI=1S/C16H11N3O4S/c20-10-7-5-9(6-8-10)14-18-19-16(24-14)17-13(21)11-3-1-2-4-12(11)15(22)23/h1-8,20H,(H,22,23)(H,17,19,21)
InChIKey
BJADAXDXLVIAJA-UHFFFAOYSA-N
Compound name
2-[[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

341.04703 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05431 175.0
[M+Na]+ 364.03625 182.6
[M-H]- 340.03975 180.7
[M+NH4]+ 359.08085 185.9
[M+K]+ 380.01019 177.3
[M+H-H2O]+ 324.04429 166.6
[M+HCOO]- 386.04523 190.5
[M+CH3COO]- 400.06088 204.7
[M+Na-2H]- 362.02170 175.2
[M]+ 341.04648 176.2
[M]- 341.04758 176.2
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.