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

17
Patents

253.11365 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.12093 156.1
[M+Na]+ 276.10287 161.2
[M-H]- 252.10637 161.5
[M+NH4]+ 271.14747 172.8
[M+K]+ 292.07681 157.0
[M+H-H2O]+ 236.11091 149.3
[M+HCOO]- 298.11185 171.1
[M+CH3COO]- 312.12750 192.1
[M+Na-2H]- 274.08832 158.5
[M]+ 253.11310 152.6
[M]- 253.11420 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