CID 22874698

174894-18-9

Structural Information

Molecular Formula
C10H16N2O4S
SMILES
CC(C)(C)OC(=O)N[C@@H](CSCC#N)C(=O)O
InChI
InChI=1S/C10H16N2O4S/c1-10(2,3)16-9(15)12-7(8(13)14)6-17-5-4-11/h7H,5-6H2,1-3H3,(H,12,15)(H,13,14)/t7-/m0/s1
InChIKey
JHNYJFOVOSZPPP-ZETCQYMHSA-N
Compound name
(2R)-3-(cyanomethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

260.08307 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09035 164.7
[M+Na]+ 283.07229 170.4
[M-H]- 259.07579 164.2
[M+NH4]+ 278.11689 179.1
[M+K]+ 299.04623 170.7
[M+H-H2O]+ 243.08033 152.6
[M+HCOO]- 305.08127 175.2
[M+CH3COO]- 319.09692 204.6
[M+Na-2H]- 281.05774 163.9
[M]+ 260.08252 162.9
[M]- 260.08362 162.9
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