CID 737675

338409-62-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
Patents

239.06161 Da
Monoisotopic Mass

1.7
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

literature stripe

Patent stripe

patents stripe