CID 11073743

3-azidobenzoic acid

Structural Information

Molecular Formula
C7H5N3O2
SMILES
C1=CC(=CC(=C1)N=[N+]=[N-])C(=O)O
InChI
InChI=1S/C7H5N3O2/c8-10-9-6-3-1-2-5(4-6)7(11)12/h1-4H,(H,11,12)
InChIKey
XBYIWVXXQSZTFY-UHFFFAOYSA-N
Compound name
3-azidobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

115
Patents

163.03818 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.04546 128.3
[M+Na]+ 186.02740 135.5
[M-H]- 162.03090 133.7
[M+NH4]+ 181.07200 148.2
[M+K]+ 202.00134 129.8
[M+H-H2O]+ 146.03544 126.5
[M+HCOO]- 208.03638 158.4
[M+CH3COO]- 222.05203 177.3
[M+Na-2H]- 184.01285 138.6
[M]+ 163.03763 125.4
[M]- 163.03873 125.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe