CID 22962236

Phenyl 3ah-benzotriazole-6-carboxylate

Structural Information

Molecular Formula
C13H9N3O2
SMILES
C1=CC=C(C=C1)OC(=O)C2=CC3=NN=NC3C=C2
InChI
InChI=1S/C13H9N3O2/c17-13(18-10-4-2-1-3-5-10)9-6-7-11-12(8-9)15-16-14-11/h1-8,11H
InChIKey
BXFRVJSLFUFBEA-UHFFFAOYSA-N
Compound name
phenyl 7aH-benzotriazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

239.06947 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.076746 151.0
[M+Na]+ 262.058688 160.2
[M-H]- 238.062194 155.0
[M+NH4]+ 257.103293 166.8
[M+K]+ 278.032628 156.4
[M+H-H2O]+ 222.066730 141.5
[M+HCOO]- 284.067671 171.9
[M+CH3COO]- 298.083321 163.3
[M+Na-2H]- 260.044136 157.9
[M]+ 239.06892142 152.5
[M]- 239.07001858 152.5
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

No patent data available for this compound.