CID 1106133

158773-87-6

Structural Information

Molecular Formula
C16H11Cl2N3O2S
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H11Cl2N3O2S/c17-10-6-7-12(13(18)8-10)15-19-20-16(24-9-14(22)23)21(15)11-4-2-1-3-5-11/h1-8H,9H2,(H,22,23)
InChIKey
QFKPRWFXMVMVSF-UHFFFAOYSA-N
Compound name
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

378.9949 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.00218 180.0
[M+Na]+ 401.98412 191.2
[M-H]- 377.98762 185.2
[M+NH4]+ 397.02872 191.2
[M+K]+ 417.95806 183.3
[M+H-H2O]+ 361.99216 171.9
[M+HCOO]- 423.99310 185.4
[M+CH3COO]- 438.00875 190.1
[M+Na-2H]- 399.96957 178.5
[M]+ 378.99435 186.1
[M]- 378.99545 186.1
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.