CID 46318246

Methyl 4-(4h-1,2,4-triazol-3-yl)benzoate

Structural Information

Molecular Formula
C10H9N3O2
SMILES
COC(=O)C1=CC=C(C=C1)C2=NC=NN2
InChI
InChI=1S/C10H9N3O2/c1-15-10(14)8-4-2-7(3-5-8)9-11-6-12-13-9/h2-6H,1H3,(H,11,12,13)
InChIKey
HBBMQBJFBRVVTI-UHFFFAOYSA-N
Compound name
methyl 4-(1H-1,2,4-triazol-5-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

203.06947 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.076746 142.4
[M+Na]+ 226.058688 151.1
[M-H]- 202.062194 144.3
[M+NH4]+ 221.103293 158.2
[M+K]+ 242.032628 148.0
[M+H-H2O]+ 186.066730 133.7
[M+HCOO]- 248.067671 163.0
[M+CH3COO]- 262.083321 180.1
[M+Na-2H]- 224.044136 147.6
[M]+ 203.06892142 142.3
[M]- 203.07001858 142.3
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