CID 6918816

Cyclohexanecarboxamide, 1-(2-ethylbutyl)-n-(2-mercaptophenyl)-

Structural Information

Molecular Formula
C19H29NOS
SMILES
CCC(CC)CC1(CCCCC1)C(=O)NC2=CC=CC=C2S
InChI
InChI=1S/C19H29NOS/c1-3-15(4-2)14-19(12-8-5-9-13-19)18(21)20-16-10-6-7-11-17(16)22/h6-7,10-11,15,22H,3-5,8-9,12-14H2,1-2H3,(H,20,21)
InChIKey
OVRLABAFXJPIMU-UHFFFAOYSA-N
Compound name
1-(2-ethylbutyl)-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

187
Patents

319.197 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.20428 177.9
[M+Na]+ 342.18622 180.0
[M-H]- 318.18972 182.7
[M+NH4]+ 337.23082 194.0
[M+K]+ 358.16016 176.0
[M+H-H2O]+ 302.19426 170.5
[M+HCOO]- 364.19520 190.4
[M+CH3COO]- 378.21085 209.4
[M+Na-2H]- 340.17167 176.6
[M]+ 319.19645 176.2
[M]- 319.19755 176.2
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.