CID 9115250

923213-31-4

Structural Information

Molecular Formula
C12H18N2O3S
SMILES
C1COCCN1S(=O)(=O)CC2=CC=CC=C2CN
InChI
InChI=1S/C12H18N2O3S/c13-9-11-3-1-2-4-12(11)10-18(15,16)14-5-7-17-8-6-14/h1-4H,5-10,13H2
InChIKey
AJHVMHVPGHXSRV-UHFFFAOYSA-N
Compound name
[2-(morpholin-4-ylsulfonylmethyl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.10382 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.111096 159.4
[M+Na]+ 293.093038 164.9
[M-H]- 269.096544 164.2
[M+NH4]+ 288.137643 172.7
[M+K]+ 309.066978 162.3
[M+H-H2O]+ 253.101080 151.7
[M+HCOO]- 315.102021 172.9
[M+CH3COO]- 329.117671 194.0
[M+Na-2H]- 291.078486 163.2
[M]+ 270.10327142 157.8
[M]- 270.10436858 157.8
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.