CID 3033274

Alpha-imino-p-methoxybenzylmercaptoacetic acid

Structural Information

Molecular Formula

C₁₀H₁₁NO₃S

SMILES

COC1=CC=C(C=C1)C(=N)SCC(=O)O

InChI

InChI=1S/C10H11NO3S/c1-14-8-4-2-7(3-5-8)10(11)15-6-9(12)13/h2-5,11H,6H2,1H3,(H,12,13)

InChIKey

QQQIRTZUDPJMOM-UHFFFAOYSA-N

Compound name

2-(4-methoxybenzenecarboximidoyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.04596 Da
Monoisotopic Mass: 2.0
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	147.7
[M+Na]+	248.035178	154.1
[M-H]-	224.038684	150.0
[M+NH4]+	243.079783	165.2
[M+K]+	264.009118	151.1
[M+H-H2O]+	208.043220	141.5
[M+HCOO]-	270.044161	165.0
[M+CH3COO]-	284.059811	187.0
[M+Na-2H]-	246.020626	149.2
[M]+	225.04541142	149.3
[M]-	225.04650858	149.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.