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]+ 204.07675 142.4
[M+Na]+ 226.05869 151.1
[M-H]- 202.06219 144.3
[M+NH4]+ 221.10329 158.2
[M+K]+ 242.03263 148.0
[M+H-H2O]+ 186.06673 133.7
[M+HCOO]- 248.06767 163.0
[M+CH3COO]- 262.08332 180.1
[M+Na-2H]- 224.04414 147.6
[M]+ 203.06892 142.3
[M]- 203.07002 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