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

359
Patents

177.05383 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 133.1
[M+Na]+ 200.04305 139.9
[M-H]- 176.04655 138.3
[M+NH4]+ 195.08765 152.4
[M+K]+ 216.01699 133.9
[M+H-H2O]+ 160.05109 131.1
[M+HCOO]- 222.05203 162.9
[M+CH3COO]- 236.06768 180.4
[M+Na-2H]- 198.02850 142.9
[M]+ 177.05328 130.6
[M]- 177.05438 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