CID 4399784

172749-96-1

Structural Information

Molecular Formula
C9H17NO4S
SMILES
CC(C)(C)OC(=O)NC(CS)C(=O)OC
InChI
InChI=1S/C9H17NO4S/c1-9(2,3)14-8(12)10-6(5-15)7(11)13-4/h6,15H,5H2,1-4H3,(H,10,12)
InChIKey
NJGIAKIPSDCYAC-UHFFFAOYSA-N
Compound name
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

235.08783 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09511 153.8
[M+Na]+ 258.07705 158.8
[M-H]- 234.08055 153.9
[M+NH4]+ 253.12165 171.7
[M+K]+ 274.05099 159.1
[M+H-H2O]+ 218.08509 148.3
[M+HCOO]- 280.08603 168.9
[M+CH3COO]- 294.10168 191.2
[M+Na-2H]- 256.06250 153.9
[M]+ 235.08728 159.0
[M]- 235.08838 159.0
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