CID 3035625

4-azhba

Structural Information

Molecular Formula
C7H5N3O3
SMILES
C1=C(C=C(C=C1N=[N+]=[N-])O)C(=O)O
InChI
InChI=1S/C7H5N3O3/c8-10-9-5-1-4(7(12)13)2-6(11)3-5/h1-3,11H,(H,12,13)
InChIKey
IMKRSVNNWZYMKI-UHFFFAOYSA-N
Compound name
3-azido-5-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

2
Patents

179.0331 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.040376 130.9
[M+Na]+ 202.022318 138.5
[M-H]- 178.025824 135.3
[M+NH4]+ 197.066923 149.7
[M+K]+ 217.996258 132.4
[M+H-H2O]+ 162.030360 129.4
[M+HCOO]- 224.031301 159.8
[M+CH3COO]- 238.046951 177.7
[M+Na-2H]- 200.007766 140.3
[M]+ 179.03255142 127.9
[M]- 179.03364858 127.9
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