CID 245720

2-((cyclohexylamino)methyl)-4-mercaptophenol

Structural Information

Molecular Formula
C13H19NOS
SMILES
C1CCC(CC1)NCC2=C(C=CC(=C2)S)O
InChI
InChI=1S/C13H19NOS/c15-13-7-6-12(16)8-10(13)9-14-11-4-2-1-3-5-11/h6-8,11,14-16H,1-5,9H2
InChIKey
GGGFZFHPFBAEPD-UHFFFAOYSA-N
Compound name
2-[(cyclohexylamino)methyl]-4-sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.11873 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.12601 152.1
[M+Na]+ 260.10795 156.8
[M-H]- 236.11145 156.7
[M+NH4]+ 255.15255 169.3
[M+K]+ 276.08189 152.3
[M+H-H2O]+ 220.11599 145.3
[M+HCOO]- 282.11693 167.1
[M+CH3COO]- 296.13258 190.4
[M+Na-2H]- 258.09340 153.6
[M]+ 237.11818 148.5
[M]- 237.11928 148.5
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.