CID 44467796

Evercool 180

Structural Information

Molecular Formula
C19H26N2O
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)C(=O)NC2=CC=C(C=C2)CC#N)C(C)C
InChI
InChI=1S/C19H26N2O/c1-13(2)17-9-4-14(3)12-18(17)19(22)21-16-7-5-15(6-8-16)10-11-20/h5-8,13-14,17-18H,4,9-10,12H2,1-3H3,(H,21,22)/t14-,17+,18-/m1/s1
InChIKey
FPJRGEOLQICYQZ-FHLIZLRMSA-N
Compound name
(1R,2S,5R)-N-[4-(cyanomethyl)phenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

2014
Patents

298.2045 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.211776 175.9
[M+Na]+ 321.193718 181.9
[M-H]- 297.197224 180.5
[M+NH4]+ 316.238323 189.2
[M+K]+ 337.167658 176.5
[M+H-H2O]+ 281.201760 162.1
[M+HCOO]- 343.202701 190.6
[M+CH3COO]- 357.218351 219.2
[M+Na-2H]- 319.179166 174.1
[M]+ 298.20395142 167.5
[M]- 298.20504858 167.5
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

patents stripe