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

181
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

literature stripe

Patent stripe

patents stripe