CID 54052

Vanilol

Structural Information

Molecular Formula
C15H23NO5
SMILES
CC(C)NCC(COC1=C(C=C(C=C1)C(=O)OC)OC)O
InChI
InChI=1S/C15H23NO5/c1-10(2)16-8-12(17)9-21-13-6-5-11(15(18)20-4)7-14(13)19-3/h5-7,10,12,16-17H,8-9H2,1-4H3
InChIKey
MKDCAESMSRQHIN-UHFFFAOYSA-N
Compound name
methyl 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

297.15762 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.16490 169.9
[M+Na]+ 320.14684 174.4
[M-H]- 296.15034 171.7
[M+NH4]+ 315.19144 184.1
[M+K]+ 336.12078 174.0
[M+H-H2O]+ 280.15488 162.7
[M+HCOO]- 342.15582 190.2
[M+CH3COO]- 356.17147 205.6
[M+Na-2H]- 318.13229 169.7
[M]+ 297.15707 174.6
[M]- 297.15817 174.6
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