CID 11378820

2-(azidomethyl)benzoic acid

Structural Information

Molecular Formula
C8H7N3O2
SMILES
C1=CC=C(C(=C1)CN=[N+]=[N-])C(=O)O
InChI
InChI=1S/C8H7N3O2/c9-11-10-5-6-3-1-2-4-7(6)8(12)13/h1-4H,5H2,(H,12,13)
InChIKey
ORCSGHDQLXIMQT-UHFFFAOYSA-N
Compound name
2-(azidomethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

263
Patents

177.05383 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.061106 133.1
[M+Na]+ 200.043048 139.9
[M-H]- 176.046554 138.3
[M+NH4]+ 195.087653 152.4
[M+K]+ 216.016988 133.9
[M+H-H2O]+ 160.051090 131.1
[M+HCOO]- 222.052031 162.9
[M+CH3COO]- 236.067681 180.4
[M+Na-2H]- 198.028496 142.9
[M]+ 177.05328142 130.6
[M]- 177.05437858 130.6
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