CID 63382333

Ethyl 5-(4-chlorophenyl)-1-methyl-1h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C12H12ClN3O2
SMILES
CCOC(=O)C1=NN(C(=N1)C2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C12H12ClN3O2/c1-3-18-12(17)10-14-11(16(2)15-10)8-4-6-9(13)7-5-8/h4-7H,3H2,1-2H3
InChIKey
CTSMEIPDMDXVPP-UHFFFAOYSA-N
Compound name
ethyl 5-(4-chlorophenyl)-1-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 156.7
[M+Na]+ 288.05102 167.4
[M-H]- 264.05452 160.0
[M+NH4]+ 283.09562 172.1
[M+K]+ 304.02496 163.0
[M+H-H2O]+ 248.05906 148.1
[M+HCOO]- 310.06000 173.4
[M+CH3COO]- 324.07565 194.7
[M+Na-2H]- 286.03647 159.3
[M]+ 265.06125 161.8
[M]- 265.06235 161.8
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.