CID 14147690

(((4-methoxy(methyl)anilino)carbothioyl)thio)acetic acid

Structural Information

Molecular Formula

C₁₁H₁₃NO₃S₂

SMILES

CN(C1=CC=C(C=C1)OC)C(=S)SCC(=O)O

InChI

InChI=1S/C11H13NO3S2/c1-12(11(16)17-7-10(13)14)8-3-5-9(15-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,14)

InChIKey

ILVURGJQNVXEHW-UHFFFAOYSA-N

Compound name

2-[(4-methoxyphenyl)-methylcarbamothioyl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.0337 Da
Monoisotopic Mass: 2.4
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]+	272.040976	158.0
[M+Na]+	294.022918	163.7
[M-H]-	270.026424	161.0
[M+NH4]+	289.067523	174.2
[M+K]+	309.996858	160.2
[M+H-H2O]+	254.030960	151.2
[M+HCOO]-	316.031901	169.3
[M+CH3COO]-	330.047551	197.3
[M+Na-2H]-	292.008366	156.8
[M]+	271.03315142	161.8
[M]-	271.03424858	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.