CID 100764384

1803589-00-5

Structural Information

Molecular Formula
C12H12ClN3O2
SMILES
CCOC(=O)C1=NC(=NN1C)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H12ClN3O2/c1-3-18-12(17)11-14-10(15-16(11)2)8-4-6-9(13)7-5-8/h4-7H,3H2,1-2H3
InChIKey
YFJFGIPEOFETKT-UHFFFAOYSA-N
Compound name
ethyl 5-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0618 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.06908 157.1
[M+Na]+ 288.05102 171.4
[M+NH4]+ 283.09562 163.9
[M+K]+ 304.02496 166.7
[M-H]- 264.05452 158.5
[M+Na-2H]- 286.03647 164.0
[M]+ 265.06125 159.7
[M]- 265.06235 159.7
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.