CID 493849

4-acetamido-3-(4-aminobutanoylamino)benzoic acid

Structural Information

Molecular Formula
C13H17N3O4
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)NC(=O)CCCN
InChI
InChI=1S/C13H17N3O4/c1-8(17)15-10-5-4-9(13(19)20)7-11(10)16-12(18)3-2-6-14/h4-5,7H,2-3,6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)
InChIKey
BTYWSOLKYBWSOS-UHFFFAOYSA-N
Compound name
4-acetamido-3-(4-aminobutanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

279.12192 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.12920 163.9
[M+Na]+ 302.11114 168.2
[M-H]- 278.11464 165.6
[M+NH4]+ 297.15574 177.8
[M+K]+ 318.08508 166.4
[M+H-H2O]+ 262.11918 156.4
[M+HCOO]- 324.12012 186.4
[M+CH3COO]- 338.13577 205.5
[M+Na-2H]- 300.09659 164.3
[M]+ 279.12137 162.3
[M]- 279.12247 162.3
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