CID 28786513

2-methyl-3-(thiomorpholine-4-carbonyl)aniline

Structural Information

Molecular Formula
C12H16N2OS
SMILES
CC1=C(C=CC=C1N)C(=O)N2CCSCC2
InChI
InChI=1S/C12H16N2OS/c1-9-10(3-2-4-11(9)13)12(15)14-5-7-16-8-6-14/h2-4H,5-8,13H2,1H3
InChIKey
XCEIUIICMVGVFC-UHFFFAOYSA-N
Compound name
(3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.09833 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.10561 152.4
[M+Na]+ 259.08755 158.1
[M-H]- 235.09105 156.8
[M+NH4]+ 254.13215 168.7
[M+K]+ 275.06149 154.1
[M+H-H2O]+ 219.09559 144.9
[M+HCOO]- 281.09653 166.5
[M+CH3COO]- 295.11218 191.3
[M+Na-2H]- 257.07300 152.6
[M]+ 236.09778 148.4
[M]- 236.09888 148.4
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.