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

13
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.