CID 5240270

2-[[(benzyloxy)carbonyl](methyl)amino]-3-methylbutanoic acid

Structural Information

Molecular Formula
C14H19NO4
SMILES
CC(C)C(C(=O)O)N(C)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C14H19NO4/c1-10(2)12(13(16)17)15(3)14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,16,17)
InChIKey
NNEHOKZDWLJKHP-UHFFFAOYSA-N
Compound name
3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

207
Patents

265.1314 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.138676 162.3
[M+Na]+ 288.120618 165.8
[M-H]- 264.124124 165.3
[M+NH4]+ 283.165223 177.9
[M+K]+ 304.094558 166.3
[M+H-H2O]+ 248.128660 155.2
[M+HCOO]- 310.129601 182.5
[M+CH3COO]- 324.145251 200.8
[M+Na-2H]- 286.106066 162.0
[M]+ 265.13085142 164.3
[M]- 265.13194858 164.3
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