CID 20505470

4-(azidomethyl)benzoic acid

Structural Information

Molecular Formula
C8H7N3O2
SMILES
C1=CC(=CC=C1CN=[N+]=[N-])C(=O)O
InChI
InChI=1S/C8H7N3O2/c9-11-10-5-6-1-3-7(4-2-6)8(12)13/h1-4H,5H2,(H,12,13)
InChIKey
QWRURNUFBGDSDL-UHFFFAOYSA-N
Compound name
4-(azidomethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

160
Patents

177.05383 Da
Monoisotopic Mass

2.7
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

literature stripe

Patent stripe

patents stripe