CID 71310370

1217457-67-4

Structural Information

Molecular Formula
C15H20ClNO4
SMILES
C[C@@H]([C@@H](C1=CC=C(C=C1)Cl)NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C15H20ClNO4/c1-9(13(18)19)12(10-5-7-11(16)8-6-10)17-14(20)21-15(2,3)4/h5-9,12H,1-4H3,(H,17,20)(H,18,19)/t9-,12-/m0/s1
InChIKey
NGZGAVAHPCNQJR-CABZTGNLSA-N
Compound name
(2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

313.1081 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.115376 169.9
[M+Na]+ 336.097318 175.2
[M-H]- 312.100824 172.2
[M+NH4]+ 331.141923 184.6
[M+K]+ 352.071258 172.7
[M+H-H2O]+ 296.105360 165.0
[M+HCOO]- 358.106301 183.6
[M+CH3COO]- 372.121951 205.0
[M+Na-2H]- 334.082766 170.1
[M]+ 313.10755142 173.3
[M]- 313.10864858 173.3
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