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
[(1S,5R)-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]+ 323.15208 175.8
[M+Na]+ 345.13402 181.3
[M-H]- 321.13752 179.3
[M+NH4]+ 340.17862 191.0
[M+K]+ 361.10796 176.3
[M+H-H2O]+ 305.14206 168.2
[M+HCOO]- 367.14300 186.2
[M+CH3COO]- 381.15865 210.4
[M+Na-2H]- 343.11947 177.4
[M]+ 322.14425 174.4
[M]- 322.14535 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.