CID 3863655

743452-34-8

Structural Information

Molecular Formula
C17H13Cl2N3O2S
SMILES
CC1=CC=CC=C1N2C(=NN=C2SCC(=O)O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H13Cl2N3O2S/c1-10-4-2-3-5-14(10)22-16(12-7-6-11(18)8-13(12)19)20-21-17(22)25-9-15(23)24/h2-8H,9H2,1H3,(H,23,24)
InChIKey
JMWQOUALXHSUTM-UHFFFAOYSA-N
Compound name
2-[[5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.01056 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.01784 184.7
[M+Na]+ 415.99978 196.2
[M-H]- 392.00328 190.0
[M+NH4]+ 411.04438 195.5
[M+K]+ 431.97372 188.1
[M+H-H2O]+ 376.00782 176.6
[M+HCOO]- 438.00876 189.7
[M+CH3COO]- 452.02441 194.6
[M+Na-2H]- 413.98523 181.9
[M]+ 393.01001 191.5
[M]- 393.01111 191.5
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.