CID 9882188

Chembl35209

Structural Information

Molecular Formula
C19H23NO
SMILES
CC1=CC=C(C=C1)C(C2=NC3=C(CCCCC3)C=C2C)O
InChI
InChI=1S/C19H23NO/c1-13-8-10-15(11-9-13)19(21)18-14(2)12-16-6-4-3-5-7-17(16)20-18/h8-12,19,21H,3-7H2,1-2H3
InChIKey
KLGYQZZTJRHYIN-UHFFFAOYSA-N
Compound name
(4-methylphenyl)-(3-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

281.17798 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.18526 166.0
[M+Na]+ 304.16720 170.8
[M-H]- 280.17070 171.6
[M+NH4]+ 299.21180 180.1
[M+K]+ 320.14114 170.2
[M+H-H2O]+ 264.17524 159.2
[M+HCOO]- 326.17618 181.8
[M+CH3COO]- 340.19183 175.9
[M+Na-2H]- 302.15265 168.6
[M]+ 281.17743 160.6
[M]- 281.17853 160.6
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