CID 18795047

Methyl 2-chloro-4-(1h-1,2,4-triazol-1-yl)benzenecarboxylate

Structural Information

Molecular Formula
C10H8ClN3O2
SMILES
COC(=O)C1=C(C=C(C=C1)N2C=NC=N2)Cl
InChI
InChI=1S/C10H8ClN3O2/c1-16-10(15)8-3-2-7(4-9(8)11)14-6-12-5-13-14/h2-6H,1H3
InChIKey
LWJWMJWSQGGXPO-UHFFFAOYSA-N
Compound name
methyl 2-chloro-4-(1,2,4-triazol-1-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

237.0305 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.037776 147.5
[M+Na]+ 260.019718 158.2
[M-H]- 236.023224 150.8
[M+NH4]+ 255.064323 163.8
[M+K]+ 275.993658 154.3
[M+H-H2O]+ 220.027760 139.0
[M+HCOO]- 282.028701 164.9
[M+CH3COO]- 296.044351 187.6
[M+Na-2H]- 258.005166 151.9
[M]+ 237.02995142 151.5
[M]- 237.03104858 151.5
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

patents stripe