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

6
Patents

193.04874 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.05602 137.1
[M+Na]+ 216.03796 148.1
[M-H]- 192.04146 137.7
[M+NH4]+ 211.08256 154.7
[M+K]+ 232.01190 141.4
[M+H-H2O]+ 176.04600 134.5
[M+HCOO]- 238.04694 159.0
[M+CH3COO]- 252.06259 170.8
[M+Na-2H]- 214.02341 146.7
[M]+ 193.04819 138.5
[M]- 193.04929 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