CID 7020841

131724-45-3

Structural Information

Molecular Formula
C15H18N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)C#N)C(=O)O
InChI
InChI=1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey
RMBLTLXJGNILPG-LBPRGKRZSA-N
Compound name
(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

276
Patents

290.12665 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13393 167.5
[M+Na]+ 313.11587 175.1
[M+NH4]+ 308.16047 168.8
[M+K]+ 329.08981 169.1
[M-H]- 289.11937 159.3
[M+Na-2H]- 311.10132 167.8
[M]+ 290.12610 165.1
[M]- 290.12720 165.1
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