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

4
Patents

237.0305 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.03778 147.5
[M+Na]+ 260.01972 158.2
[M-H]- 236.02322 150.8
[M+NH4]+ 255.06432 163.8
[M+K]+ 275.99366 154.3
[M+H-H2O]+ 220.02776 139.0
[M+HCOO]- 282.02870 164.9
[M+CH3COO]- 296.04435 187.6
[M+Na-2H]- 258.00517 151.9
[M]+ 237.02995 151.5
[M]- 237.03105 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