CID 51590

72469-08-0

Structural Information

Molecular Formula
C17H24N2O
SMILES
CN1CC[C@H]2[C@H](C1)CCCC2NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H24N2O/c1-19-11-10-15-14(12-19)8-5-9-16(15)18-17(20)13-6-3-2-4-7-13/h2-4,6-7,14-16H,5,8-12H2,1H3,(H,18,20)/t14-,15-,16?/m0/s1
InChIKey
IVYNIYYTFLHWEX-KSCSMHSMSA-N
Compound name
N-[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.18887 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.19615 165.3
[M+Na]+ 295.17809 167.7
[M-H]- 271.18159 169.5
[M+NH4]+ 290.22269 180.2
[M+K]+ 311.15203 163.6
[M+H-H2O]+ 255.18613 156.2
[M+HCOO]- 317.18707 180.2
[M+CH3COO]- 331.20272 201.7
[M+Na-2H]- 293.16354 167.6
[M]+ 272.18832 157.4
[M]- 272.18942 157.4
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.