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
2
Annotation Hits

0
References

5997
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 176.0
[M+Na]+ 328.18832 184.9
[M+NH4]+ 323.23292 181.5
[M+K]+ 344.16226 179.6
[M-H]- 304.19182 176.3
[M+Na-2H]- 326.17377 179.5
[M]+ 305.19855 177.1
[M]- 305.19965 177.1
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