CID 111378

68845-02-3

Structural Information

Molecular Formula
C17H21NO2
SMILES
CC1C=C(CCC1C=NC2=CC=CC=C2C(=O)OC)C
InChI
InChI=1S/C17H21NO2/c1-12-8-9-14(13(2)10-12)11-18-16-7-5-4-6-15(16)17(19)20-3/h4-7,10-11,13-14H,8-9H2,1-3H3
InChIKey
GZMGSIZLVIFVKF-UHFFFAOYSA-N
Compound name
methyl 2-[(2,4-dimethylcyclohex-3-en-1-yl)methylideneamino]benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

133
Patents

271.15723 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.16451 163.9
[M+Na]+ 294.14645 169.9
[M-H]- 270.14995 171.7
[M+NH4]+ 289.19105 180.8
[M+K]+ 310.12039 167.1
[M+H-H2O]+ 254.15449 156.0
[M+HCOO]- 316.15543 186.8
[M+CH3COO]- 330.17108 204.6
[M+Na-2H]- 292.13190 165.9
[M]+ 271.15668 164.2
[M]- 271.15778 164.2
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

patents stripe