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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.04098 158.0
[M+Na]+ 294.02292 163.7
[M-H]- 270.02642 161.0
[M+NH4]+ 289.06752 174.2
[M+K]+ 309.99686 160.2
[M+H-H2O]+ 254.03096 151.2
[M+HCOO]- 316.03190 169.3
[M+CH3COO]- 330.04755 197.3
[M+Na-2H]- 292.00837 156.8
[M]+ 271.03315 161.8
[M]- 271.03425 161.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.