CID 4427602

109007-59-2

Structural Information

Molecular Formula
C12H17NO4S
SMILES
CC(C)(C)OC(=O)NC(CC1=CSC=C1)C(=O)O
InChI
InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)6-8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
SIQSLARNSCAXSF-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

271.08783 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09511 163.6
[M+Na]+ 294.07705 169.1
[M+NH4]+ 289.12165 168.9
[M+K]+ 310.05099 166.9
[M-H]- 270.08055 161.8
[M+Na-2H]- 292.06250 164.8
[M]+ 271.08728 163.8
[M]- 271.08838 163.8
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