CID 4328293

2-[(benzylcarbamoyl)amino]-3-methylbutanoic acid

Structural Information

Molecular Formula
C13H18N2O3
SMILES
CC(C)C(C(=O)O)NC(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C13H18N2O3/c1-9(2)11(12(16)17)15-13(18)14-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKey
GXXOANOVALAKPV-UHFFFAOYSA-N
Compound name
2-(benzylcarbamoylamino)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

250.13174 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.139016 159.5
[M+Na]+ 273.120958 162.5
[M-H]- 249.124464 161.1
[M+NH4]+ 268.165563 174.8
[M+K]+ 289.094898 161.2
[M+H-H2O]+ 233.129000 152.4
[M+HCOO]- 295.129941 180.3
[M+CH3COO]- 309.145591 197.5
[M+Na-2H]- 271.106406 160.6
[M]+ 250.13119142 157.6
[M]- 250.13228858 157.6
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