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]+ 306.206376 176.6
[M+Na]+ 328.188318 180.9
[M-H]- 304.191824 179.2
[M+NH4]+ 323.232923 191.4
[M+K]+ 344.162258 178.2
[M+H-H2O]+ 288.196360 169.4
[M+HCOO]- 350.197301 197.7
[M+CH3COO]- 364.212951 208.7
[M+Na-2H]- 326.173766 179.2
[M]+ 305.19855142 181.0
[M]- 305.19964858 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.