CID 98118

Aurantiol

Structural Information

Molecular Formula
C18H27NO3
SMILES
CC(CCCC(C)(C)O)CC=NC1=CC=CC=C1C(=O)OC
InChI
InChI=1S/C18H27NO3/c1-14(8-7-12-18(2,3)21)11-13-19-16-10-6-5-9-15(16)17(20)22-4/h5-6,9-10,13-14,21H,7-8,11-12H2,1-4H3
InChIKey
BFBPISPWJZMWJN-UHFFFAOYSA-N
Compound name
methyl 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

5971
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 176.4
[M+Na]+ 328.188318 180.5
[M-H]- 304.191824 179.2
[M+NH4]+ 323.232923 191.2
[M+K]+ 344.162258 178.3
[M+H-H2O]+ 288.196360 169.4
[M+HCOO]- 350.197301 196.6
[M+CH3COO]- 364.212951 209.5
[M+Na-2H]- 326.173766 177.9
[M]+ 305.19855142 180.3
[M]- 305.19964858 180.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe