CID 2487339

727717-72-8

Structural Information

Molecular Formula
C16H12ClN3O2S
SMILES
C1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)O
InChI
InChI=1S/C16H12ClN3O2S/c17-12-6-8-13(9-7-12)20-15(11-4-2-1-3-5-11)18-19-16(20)23-10-14(21)22/h1-9H,10H2,(H,21,22)
InChIKey
JCPATHOSANGUEU-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.03387 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.041146 175.4
[M+Na]+ 368.023088 185.7
[M-H]- 344.026594 180.9
[M+NH4]+ 363.067693 187.1
[M+K]+ 383.997028 178.4
[M+H-H2O]+ 328.031130 166.7
[M+HCOO]- 390.032071 185.9
[M+CH3COO]- 404.047721 185.9
[M+Na-2H]- 366.008536 175.1
[M]+ 345.03332142 180.1
[M]- 345.03441858 180.1
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.