CID 137942519

2287259-40-7

Structural Information

Molecular Formula
C12H15Br2NO4S
SMILES
CC(C)(C)OC(=O)NC(CC1=C(SC(=C1)Br)Br)C(=O)O
InChI
InChI=1S/C12H15Br2NO4S/c1-12(2,3)19-11(18)15-7(10(16)17)4-6-5-8(13)20-9(6)14/h5,7H,4H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
VIKPUQCYZZYUSJ-UHFFFAOYSA-N
Compound name
3-(2,5-dibromothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.90884 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.91612 167.3
[M+Na]+ 449.89806 176.3
[M-H]- 425.90156 172.7
[M+NH4]+ 444.94266 183.2
[M+K]+ 465.87200 160.0
[M+H-H2O]+ 409.90610 173.7
[M+HCOO]- 471.90704 176.2
[M+CH3COO]- 485.92269 218.5
[M+Na-2H]- 447.88351 167.9
[M]+ 426.90829 203.1
[M]- 426.90939 203.1
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.