CID 3038427

39489-88-8

Structural Information

Molecular Formula
C19H27ClN2O
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)CCN2CCC[C@@H]3[C@H]2CCCC3
InChI
InChI=1S/C19H27ClN2O/c1-14-6-4-9-16(20)19(14)21-18(23)11-13-22-12-5-8-15-7-2-3-10-17(15)22/h4,6,9,15,17H,2-3,5,7-8,10-13H2,1H3,(H,21,23)/t15-,17-/m1/s1
InChIKey
STIWJDAWNRMHAT-NVXWUHKLSA-N
Compound name
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-chloro-6-methylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.18118 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.18846 181.7
[M+Na]+ 357.17040 185.0
[M-H]- 333.17390 185.6
[M+NH4]+ 352.21500 195.2
[M+K]+ 373.14434 178.8
[M+H-H2O]+ 317.17844 173.0
[M+HCOO]- 379.17938 191.3
[M+CH3COO]- 393.19503 212.5
[M+Na-2H]- 355.15585 181.7
[M]+ 334.18063 177.2
[M]- 334.18173 177.2
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.