CID 35680

Benzoic acid, m-chloro-, 2-(3,6-dihydro-2,2,6,6-tetramethyl-1(2h)-pyridyl)ethyl ester

Structural Information

Molecular Formula
C18H24ClNO2
SMILES
CC1(CC=CC(N1CCC2=C(C=CC=C2Cl)C(=O)O)(C)C)C
InChI
InChI=1S/C18H24ClNO2/c1-17(2)10-6-11-18(3,4)20(17)12-9-13-14(16(21)22)7-5-8-15(13)19/h5-8,10H,9,11-12H2,1-4H3,(H,21,22)
InChIKey
IMMOCISJLDODTN-UHFFFAOYSA-N
Compound name
3-chloro-2-[2-(2,2,6,6-tetramethyl-3H-pyridin-1-yl)ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.14957 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.156846 171.3
[M+Na]+ 344.138788 180.1
[M-H]- 320.142294 175.6
[M+NH4]+ 339.183393 189.0
[M+K]+ 360.112728 174.8
[M+H-H2O]+ 304.146830 165.6
[M+HCOO]- 366.147771 183.9
[M+CH3COO]- 380.163421 206.4
[M+Na-2H]- 342.124236 173.2
[M]+ 321.14902142 173.7
[M]- 321.15011858 173.7
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.