CID 154733879

1993339-20-0

Structural Information

Molecular Formula
C15H20ClNO4
SMILES
CC1=CC(=C(C=C1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)Cl
InChI
InChI=1S/C15H20ClNO4/c1-9-5-6-10(11(16)7-9)8-12(13(18)19)17-14(20)21-15(2,3)4/h5-7,12H,8H2,1-4H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey
PABBXIJXTAUCPC-LBPRGKRZSA-N
Compound name
(2S)-3-(2-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1081 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11538 170.2
[M+Na]+ 336.09732 176.6
[M-H]- 312.10082 172.6
[M+NH4]+ 331.14192 185.1
[M+K]+ 352.07126 173.6
[M+H-H2O]+ 296.10536 165.3
[M+HCOO]- 358.10630 184.7
[M+CH3COO]- 372.12195 205.4
[M+Na-2H]- 334.08277 170.8
[M]+ 313.10755 174.4
[M]- 313.10865 174.4
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

No patent data available for this compound.