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]+ 300.09001 170.7
[M+Na]+ 322.07195 174.6
[M-H]- 298.07545 172.5
[M+NH4]+ 317.11655 186.5
[M+K]+ 338.04589 173.5
[M+H-H2O]+ 282.07999 164.8
[M+HCOO]- 344.08093 184.8
[M+CH3COO]- 358.09658 198.9
[M+Na-2H]- 320.05740 168.5
[M]+ 299.08218 174.1
[M]- 299.08328 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.