CID 11148235

Methyl 1h-benzotriazole-1-carboxylate, 3-oxide

Structural Information

Molecular Formula
C8H7N3O3
SMILES
COC(=O)N1C2=CC=CC=C2[N+](=N1)[O-]
InChI
InChI=1S/C8H7N3O3/c1-14-8(12)10-6-4-2-3-5-7(6)11(13)9-10/h2-5H,1H3
InChIKey
FJAORCXXKUNDMQ-UHFFFAOYSA-N
Compound name
methyl 3-oxidobenzotriazol-3-ium-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

193.04874 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.056016 137.1
[M+Na]+ 216.037958 148.1
[M-H]- 192.041464 137.7
[M+NH4]+ 211.082563 154.7
[M+K]+ 232.011898 141.4
[M+H-H2O]+ 176.046000 134.5
[M+HCOO]- 238.046941 159.0
[M+CH3COO]- 252.062591 170.8
[M+Na-2H]- 214.023406 146.7
[M]+ 193.04819142 138.5
[M]- 193.04928858 138.5
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