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

6
Patents

236.11609 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.12337 154.9
[M+Na]+ 259.10531 158.3
[M-H]- 235.10881 156.7
[M+NH4]+ 254.14991 170.7
[M+K]+ 275.07925 157.3
[M+H-H2O]+ 219.11335 148.0
[M+HCOO]- 281.11429 176.1
[M+CH3COO]- 295.12994 194.5
[M+Na-2H]- 257.09076 156.6
[M]+ 236.11554 152.6
[M]- 236.11664 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