CID 71587940

1160919-46-9

Structural Information

Molecular Formula
C10H12BrNO3S
SMILES
CC1=CSC(=C1NC(=O)C(C)Br)C(=O)OC
InChI
InChI=1S/C10H12BrNO3S/c1-5-4-16-8(10(14)15-3)7(5)12-9(13)6(2)11/h4,6H,1-3H3,(H,12,13)
InChIKey
YJIGNHUEQGGRDU-UHFFFAOYSA-N
Compound name
methyl 3-(2-bromopropanoylamino)-4-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.97214 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.97942 151.8
[M+Na]+ 327.96136 151.1
[M+NH4]+ 323.00596 155.0
[M+K]+ 343.93530 153.6
[M-H]- 303.96486 150.6
[M+Na-2H]- 325.94681 151.8
[M]+ 304.97159 150.2
[M]- 304.97269 150.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.