CID 2944809

3-methyl-2-[(phenylcarbamoyl)amino]butanoic acid

Structural Information

Molecular Formula
C12H16N2O3
SMILES
CC(C)C(C(=O)O)NC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C12H16N2O3/c1-8(2)10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,15,16)(H2,13,14,17)
InChIKey
IIJAEFRNONKHQP-UHFFFAOYSA-N
Compound name
3-methyl-2-(phenylcarbamoylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

236.11609 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.123366 154.9
[M+Na]+ 259.105308 158.3
[M-H]- 235.108814 156.7
[M+NH4]+ 254.149913 170.7
[M+K]+ 275.079248 157.3
[M+H-H2O]+ 219.113350 148.0
[M+HCOO]- 281.114291 176.1
[M+CH3COO]- 295.129941 194.5
[M+Na-2H]- 257.090756 156.6
[M]+ 236.11554142 152.6
[M]- 236.11663858 152.6
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

patents stripe