CID 207230

9-methylgranatoline 2-chloro-6-methylcarbanilate (ester) monohydrochloride

Structural Information

Molecular Formula
C17H23ClN2O2
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)OC2C[C@H]3CCC[C@@H](C2)N3C
InChI
InChI=1S/C17H23ClN2O2/c1-11-5-3-8-15(18)16(11)19-17(21)22-14-9-12-6-4-7-13(10-14)20(12)2/h3,5,8,12-14H,4,6-7,9-10H2,1-2H3,(H,19,21)/t12-,13+,14?
InChIKey
JCIJOBBVWSYYRS-PBWFPOADSA-N
Compound name
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] N-(2-chloro-6-methylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1448 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.152076 175.8
[M+Na]+ 345.134018 181.3
[M-H]- 321.137524 179.3
[M+NH4]+ 340.178623 191.0
[M+K]+ 361.107958 176.3
[M+H-H2O]+ 305.142060 168.2
[M+HCOO]- 367.143001 186.2
[M+CH3COO]- 381.158651 210.4
[M+Na-2H]- 343.119466 177.4
[M]+ 322.14425142 174.4
[M]- 322.14534858 174.4
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.