CID 699546

2-[(4,5-diphenyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C16H13N3O2S
SMILES
C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)O
InChI
InChI=1S/C16H13N3O2S/c20-14(21)11-22-16-18-17-15(12-7-3-1-4-8-12)19(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)
InChIKey
AVUOMUDSGDOION-UHFFFAOYSA-N
Compound name
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

311.07285 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08013 169.7
[M+Na]+ 334.06207 178.7
[M-H]- 310.06557 175.1
[M+NH4]+ 329.10667 181.8
[M+K]+ 350.03601 172.7
[M+H-H2O]+ 294.07011 160.6
[M+HCOO]- 356.07105 185.0
[M+CH3COO]- 370.08670 180.4
[M+Na-2H]- 332.04752 170.6
[M]+ 311.07230 172.0
[M]- 311.07340 172.0
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

patents stripe