CID 597267

Methyl 3-(2-chloropropanamido)-4-methylthiophene-2-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₃S

SMILES

CC1=CSC(=C1NC(=O)C(C)Cl)C(=O)OC

InChI

InChI=1S/C10H12ClNO3S/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

SPKRZDZVDTWKDM-UHFFFAOYSA-N

Compound name

methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 261.02264 Da
Monoisotopic Mass: 2.9
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]+	262.029916	156.7
[M+Na]+	284.011858	164.9
[M-H]-	260.015364	161.1
[M+NH4]+	279.056463	176.6
[M+K]+	299.985798	161.8
[M+H-H2O]+	244.019900	152.2
[M+HCOO]-	306.020841	170.7
[M+CH3COO]-	320.036491	194.7
[M+Na-2H]-	281.997306	154.3
[M]+	261.02209142	162.7
[M]-	261.02318858	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe