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]+ 322.15685 171.3
[M+Na]+ 344.13879 180.1
[M-H]- 320.14229 175.6
[M+NH4]+ 339.18339 189.0
[M+K]+ 360.11273 174.8
[M+H-H2O]+ 304.14683 165.6
[M+HCOO]- 366.14777 183.9
[M+CH3COO]- 380.16342 206.4
[M+Na-2H]- 342.12424 173.2
[M]+ 321.14902 173.7
[M]- 321.15012 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.