CID 51889996

3-[(cyclohexanesulfonyl)methyl]aniline

Structural Information

Molecular Formula
C13H19NO2S
SMILES
C1CCC(CC1)S(=O)(=O)CC2=CC(=CC=C2)N
InChI
InChI=1S/C13H19NO2S/c14-12-6-4-5-11(9-12)10-17(15,16)13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10,14H2
InChIKey
DXBBPCZTCWVWCB-UHFFFAOYSA-N
Compound name
3-(cyclohexylsulfonylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

253.11365 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.120926 156.1
[M+Na]+ 276.102868 161.2
[M-H]- 252.106374 161.5
[M+NH4]+ 271.147473 172.8
[M+K]+ 292.076808 157.0
[M+H-H2O]+ 236.110910 149.3
[M+HCOO]- 298.111851 171.1
[M+CH3COO]- 312.127501 192.1
[M+Na-2H]- 274.088316 158.5
[M]+ 253.11310142 152.6
[M]- 253.11419858 152.6
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