CID 9588812

1(2h)-pyridinecarboxylic acid, 3,6-dihydro-5-((methoxyimino)methyl)-, 4-(1,1,3,3-tetramethylbutyl)phenyl ester, (e)-

Structural Information

Molecular Formula
C22H32N2O3
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OC(=O)N2CCC=C(C2)/C=N/OC
InChI
InChI=1S/C22H32N2O3/c1-21(2,3)16-22(4,5)18-9-11-19(12-10-18)27-20(25)24-13-7-8-17(15-24)14-23-26-6/h8-12,14H,7,13,15-16H2,1-6H3/b23-14+
InChIKey
WPQXULDASWLEAH-OEAKJJBVSA-N
Compound name
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 5-[(E)-methoxyiminomethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.2413 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.248576 193.7
[M+Na]+ 395.230518 197.3
[M-H]- 371.234024 199.3
[M+NH4]+ 390.275123 205.0
[M+K]+ 411.204458 194.9
[M+H-H2O]+ 355.238560 184.7
[M+HCOO]- 417.239501 210.5
[M+CH3COO]- 431.255151 222.6
[M+Na-2H]- 393.215966 196.1
[M]+ 372.24075142 196.2
[M]- 372.24184858 196.2
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.