CID 437187

4-[(carbamoylmethyl)amino]benzoic acid

Structural Information

Molecular Formula
C9H10N2O3
SMILES
C1=CC(=CC=C1C(=O)O)NCC(=O)N
InChI
InChI=1S/C9H10N2O3/c10-8(12)5-11-7-3-1-6(2-4-7)9(13)14/h1-4,11H,5H2,(H2,10,12)(H,13,14)
InChIKey
XOMZHUGJFNYGBK-UHFFFAOYSA-N
Compound name
4-[(2-amino-2-oxoethyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

194.06914 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.07642 140.0
[M+Na]+ 217.05836 146.0
[M-H]- 193.06186 142.0
[M+NH4]+ 212.10296 157.6
[M+K]+ 233.03230 144.2
[M+H-H2O]+ 177.06640 133.6
[M+HCOO]- 239.06734 163.5
[M+CH3COO]- 253.08299 185.5
[M+Na-2H]- 215.04381 144.0
[M]+ 194.06859 137.5
[M]- 194.06969 137.5
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