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: 1
Patents: 304.97214 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	305.97942	155.6
[M+Na]+	327.96136	166.6
[M-H]-	303.96486	162.3
[M+NH4]+	323.00596	176.4
[M+K]+	343.93530	155.7
[M+H-H2O]+	287.96940	155.1
[M+HCOO]-	349.97034	171.9
[M+CH3COO]-	363.98599	200.2
[M+Na-2H]-	325.94681	155.6
[M]+	304.97159	177.8
[M]-	304.97269	177.8

Literature stripe

literature stripe

Patent stripe

patents stripe