CID 1550857

1152-62-1

Structural Information

Molecular Formula
C13H17NO4S
SMILES
CSCC[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C13H17NO4S/c1-19-8-7-11(12(15)16)14-13(17)18-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1
InChIKey
FPKHNNQXKZMOJJ-NSHDSACASA-N
Compound name
(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

450
Patents

283.08783 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.095106 165.1
[M+Na]+ 306.077048 168.8
[M-H]- 282.080554 166.4
[M+NH4]+ 301.121653 179.7
[M+K]+ 322.050988 166.2
[M+H-H2O]+ 266.085090 157.8
[M+HCOO]- 328.086031 180.6
[M+CH3COO]- 342.101681 197.1
[M+Na-2H]- 304.062496 164.8
[M]+ 283.08728142 168.1
[M]- 283.08837858 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

literature stripe

Patent stripe

patents stripe