CID 5714421

Mls000849964

Structural Information

Molecular Formula

C₁₀H₁₁NO₃S

SMILES

CC1=CSC=C1NC(=O)/C=C(\C)/C(=O)O

InChI

InChI=1S/C10H11NO3S/c1-6(10(13)14)3-9(12)11-8-5-15-4-7(8)2/h3-5H,1-2H3,(H,11,12)(H,13,14)/b6-3+

InChIKey

TZVWKLHESIYNQZ-ZZXKWVIFSA-N

Compound name

(E)-2-methyl-4-[(4-methylthiophen-3-yl)amino]-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 225.04596 Da
Monoisotopic Mass: 1.3
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]+	226.053236	151.1
[M+Na]+	248.035178	157.6
[M-H]-	224.038684	153.6
[M+NH4]+	243.079783	170.4
[M+K]+	264.009118	154.8
[M+H-H2O]+	208.043220	145.5
[M+HCOO]-	270.044161	168.2
[M+CH3COO]-	284.059811	186.4
[M+Na-2H]-	246.020626	149.1
[M]+	225.04541142	152.1
[M]-	225.04650858	152.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.