CID 506077

3-(2-aminoethyl)benzoic acid

Structural Information

Molecular Formula
C9H11NO2
SMILES
C1=CC(=CC(=C1)C(=O)O)CCN
InChI
InChI=1S/C9H11NO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4-5,10H2,(H,11,12)
InChIKey
PVZQUECKYKDDED-UHFFFAOYSA-N
Compound name
3-(2-aminoethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

235
Patents

165.07898 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.08626 134.3
[M+Na]+ 188.06820 141.3
[M-H]- 164.07170 136.3
[M+NH4]+ 183.11280 153.7
[M+K]+ 204.04214 139.0
[M+H-H2O]+ 148.07624 128.6
[M+HCOO]- 210.07718 157.4
[M+CH3COO]- 224.09283 178.1
[M+Na-2H]- 186.05365 139.2
[M]+ 165.07843 132.4
[M]- 165.07953 132.4
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

No patent data available for this compound.