CID 1133363

436087-50-2

Structural Information

Molecular Formula
C11H13NO3S
SMILES
CC1=CC(=CC=C1)NC(=O)CSCC(=O)O
InChI
InChI=1S/C11H13NO3S/c1-8-3-2-4-9(5-8)12-10(13)6-16-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKey
LNAMMVKVASNLLF-UHFFFAOYSA-N
Compound name
2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

239.06161 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06889 152.2
[M+Na]+ 262.05083 158.1
[M-H]- 238.05433 154.3
[M+NH4]+ 257.09543 169.1
[M+K]+ 278.02477 154.9
[M+H-H2O]+ 222.05887 145.7
[M+HCOO]- 284.05981 169.1
[M+CH3COO]- 298.07546 190.0
[M+Na-2H]- 260.03628 153.1
[M]+ 239.06106 154.1
[M]- 239.06216 154.1
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

patents stripe