CID 105646

Benzoic acid, 2-((7-hydroxy-7-methyloctylidene)amino)-, ethyl ester

Structural Information

Molecular Formula
C18H27NO3
SMILES
CCOC(=O)C1=CC=CC=C1N=CCCCCCC(C)(C)O
InChI
InChI=1S/C18H27NO3/c1-4-22-17(20)15-11-7-8-12-16(15)19-14-10-6-5-9-13-18(2,3)21/h7-8,11-12,14,21H,4-6,9-10,13H2,1-3H3
InChIKey
DUPWFAFOSNXTID-UHFFFAOYSA-N
Compound name
ethyl 2-[(7-hydroxy-7-methyloctylidene)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.1991 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.20638 176.6
[M+Na]+ 328.18832 180.9
[M-H]- 304.19182 179.2
[M+NH4]+ 323.23292 191.4
[M+K]+ 344.16226 178.2
[M+H-H2O]+ 288.19636 169.4
[M+HCOO]- 350.19730 197.7
[M+CH3COO]- 364.21295 208.7
[M+Na-2H]- 326.17377 179.2
[M]+ 305.19855 181.0
[M]- 305.19965 181.0
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.