CID 145884751

1869410-42-3

Structural Information

Molecular Formula
C12H16BrNO4S
SMILES
CC(C)(C)OC(=O)NC(CC1=CSC(=C1)Br)C(=O)O
InChI
InChI=1S/C12H16BrNO4S/c1-12(2,3)18-11(17)14-8(10(15)16)4-7-5-9(13)19-6-7/h5-6,8H,4H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
JSZZSZVFUMBRRM-UHFFFAOYSA-N
Compound name
3-(5-bromothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.99835 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.00563 169.1
[M+Na]+ 371.98757 178.0
[M-H]- 347.99107 173.9
[M+NH4]+ 367.03217 187.2
[M+K]+ 387.96151 166.9
[M+H-H2O]+ 331.99561 168.5
[M+HCOO]- 393.99655 182.1
[M+CH3COO]- 408.01220 203.9
[M+Na-2H]- 369.97302 169.4
[M]+ 348.99780 190.5
[M]- 348.99890 190.5
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.