CID 152997706

Methyl (2s)-2-{[(benzyloxy)carbonyl]amino}-4-chlorobutanoate

Structural Information

Molecular Formula
C13H16ClNO4
SMILES
COC(=O)[C@H](CCCl)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C13H16ClNO4/c1-18-12(16)11(7-8-14)15-13(17)19-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,17)/t11-/m0/s1
InChIKey
UXNYFGDFXDHLHR-NSHDSACASA-N
Compound name
methyl (2S)-4-chloro-2-(phenylmethoxycarbonylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.07678 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08406 163.0
[M+Na]+ 308.06600 168.5
[M-H]- 284.06950 166.1
[M+NH4]+ 303.11060 179.0
[M+K]+ 324.03994 166.0
[M+H-H2O]+ 268.07404 156.9
[M+HCOO]- 330.07498 181.2
[M+CH3COO]- 344.09063 199.0
[M+Na-2H]- 306.05145 165.4
[M]+ 285.07623 168.1
[M]- 285.07733 168.1
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