CID 78091431

1542710-62-2

Structural Information

Molecular Formula
C13H17NO5S
SMILES
CC(C)(C)OC(=O)NC(CC(=O)C1=CC=CS1)C(=O)O
InChI
InChI=1S/C13H17NO5S/c1-13(2,3)19-12(18)14-8(11(16)17)7-9(15)10-5-4-6-20-10/h4-6,8H,7H2,1-3H3,(H,14,18)(H,16,17)
InChIKey
IURFADRDXYHBOJ-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-thiophen-2-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08273 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.090006 170.7
[M+Na]+ 322.071948 174.6
[M-H]- 298.075454 172.5
[M+NH4]+ 317.116553 186.5
[M+K]+ 338.045888 173.5
[M+H-H2O]+ 282.079990 164.8
[M+HCOO]- 344.080931 184.8
[M+CH3COO]- 358.096581 198.9
[M+Na-2H]- 320.057396 168.5
[M]+ 299.08218142 174.1
[M]- 299.08327858 174.1
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

No patent data available for this compound.