CID 119862

(+/-)-n-formyl octabase

Structural Information

Molecular Formula
C18H23NO2
SMILES
COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2C=O
InChI
InChI=1S/C18H23NO2/c1-21-16-8-6-14(7-9-16)12-18-17-5-3-2-4-15(17)10-11-19(18)13-20/h6-9,13,18H,2-5,10-12H2,1H3
InChIKey
XSOPBBOEINVWML-UHFFFAOYSA-N
Compound name
1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

285.17288 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.180156 168.4
[M+Na]+ 308.162098 173.4
[M-H]- 284.165604 173.2
[M+NH4]+ 303.206703 183.5
[M+K]+ 324.136038 169.0
[M+H-H2O]+ 268.170140 159.2
[M+HCOO]- 330.171081 184.6
[M+CH3COO]- 344.186731 202.4
[M+Na-2H]- 306.147546 171.2
[M]+ 285.17233142 165.5
[M]- 285.17342858 165.5
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