CID 497530

3-chloro-n-[[(1r,5s)-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methyl]benzamide

Structural Information

Molecular Formula
C17H24ClNO2
SMILES
C[C@@]1(C[C@H](CC(C1)(C)C)O)CNC(=O)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C17H24ClNO2/c1-16(2)8-14(20)9-17(3,10-16)11-19-15(21)12-5-4-6-13(18)7-12/h4-7,14,20H,8-11H2,1-3H3,(H,19,21)/t14-,17-/m0/s1
InChIKey
KZQIAONVEKILNO-YOEHRIQHSA-N
Compound name
3-chloro-N-[[(1R,5S)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.14957 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15685 170.7
[M+Na]+ 332.13879 177.4
[M-H]- 308.14229 175.8
[M+NH4]+ 327.18339 189.7
[M+K]+ 348.11273 172.4
[M+H-H2O]+ 292.14683 165.9
[M+HCOO]- 354.14777 184.6
[M+CH3COO]- 368.16342 204.3
[M+Na-2H]- 330.12424 173.0
[M]+ 309.14902 169.7
[M]- 309.15012 169.7
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

No patent data available for this compound.