CID 177798674

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

Structural Information

Molecular Formula
C7H10ClN3O2
SMILES
CCOC(=O)C1=NN(C(=N1)CCl)C
InChI
InChI=1S/C7H10ClN3O2/c1-3-13-7(12)6-9-5(4-8)11(2)10-6/h3-4H2,1-2H3
InChIKey
LOVRMUAEXANNOG-UHFFFAOYSA-N
Compound name
ethyl 5-(chloromethyl)-1-methyl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.04616 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.053436 140.0
[M+Na]+ 226.035378 150.7
[M-H]- 202.038884 140.0
[M+NH4]+ 221.079983 158.1
[M+K]+ 242.009318 148.3
[M+H-H2O]+ 186.043420 132.9
[M+HCOO]- 248.044361 156.9
[M+CH3COO]- 262.060011 183.1
[M+Na-2H]- 224.020826 143.6
[M]+ 203.04561142 145.2
[M]- 203.04670858 145.2
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.