CID 991298

537017-41-7

Structural Information

Molecular Formula
C17H13Cl2N3O2S
SMILES
C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H13Cl2N3O2S/c18-12-6-7-13(14(19)8-12)16-20-21-17(25-10-15(23)24)22(16)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,24)
InChIKey
GXICCEULDLRBQT-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

393.01056 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.01784 184.3
[M+Na]+ 415.99978 194.9
[M-H]- 392.00328 189.2
[M+NH4]+ 411.04438 194.8
[M+K]+ 431.97372 186.9
[M+H-H2O]+ 376.00782 175.9
[M+HCOO]- 438.00876 189.3
[M+CH3COO]- 452.02441 193.8
[M+Na-2H]- 413.98523 182.2
[M]+ 393.01001 190.7
[M]- 393.01111 190.7
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.