CID 506091

Benzoic acid, 4-(acetylamino)-3-(2-aminoethyl)-

Structural Information

Molecular Formula
C11H14N2O3
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)CCN
InChI
InChI=1S/C11H14N2O3/c1-7(14)13-10-3-2-9(11(15)16)6-8(10)4-5-12/h2-3,6H,4-5,12H2,1H3,(H,13,14)(H,15,16)
InChIKey
ZBRNKJMMYNYRTB-UHFFFAOYSA-N
Compound name
4-acetamido-3-(2-aminoethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

222.10045 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.10773 149.4
[M+Na]+ 245.08967 155.5
[M-H]- 221.09317 151.4
[M+NH4]+ 240.13427 166.2
[M+K]+ 261.06361 153.3
[M+H-H2O]+ 205.09771 142.9
[M+HCOO]- 267.09865 172.2
[M+CH3COO]- 281.11430 192.2
[M+Na-2H]- 243.07512 151.5
[M]+ 222.09990 147.8
[M]- 222.10100 147.8
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