CID 3445

3-amino-2,3-dihydrobenzoic acid

Structural Information

Molecular Formula
C7H9NO2
SMILES
C1C(C=CC=C1C(=O)O)N
InChI
InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)
InChIKey
KFNRJXCQEJIBER-UHFFFAOYSA-N
Compound name
5-aminocyclohexa-1,3-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

153
References

496
Patents

139.06332 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 126.7
[M+Na]+ 162.05254 133.6
[M-H]- 138.05604 128.7
[M+NH4]+ 157.09714 147.1
[M+K]+ 178.02648 131.9
[M+H-H2O]+ 122.06058 121.5
[M+HCOO]- 184.06152 149.0
[M+CH3COO]- 198.07717 172.3
[M+Na-2H]- 160.03799 131.7
[M]+ 139.06277 122.7
[M]- 139.06387 122.7
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