CID 37525

36769-44-5

Structural Information

Molecular Formula
C14H19NO4
SMILES
CCCOC(=O)C1C2=C(C=C(C=C2)O)C(CN1C)O
InChI
InChI=1S/C14H19NO4/c1-3-6-19-14(18)13-10-5-4-9(16)7-11(10)12(17)8-15(13)2/h4-5,7,12-13,16-17H,3,6,8H2,1-2H3
InChIKey
UYQLMPDQOLGGOL-UHFFFAOYSA-N
Compound name
propyl 4,6-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.1314 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.138676 160.3
[M+Na]+ 288.120618 167.5
[M-H]- 264.124124 160.7
[M+NH4]+ 283.165223 175.7
[M+K]+ 304.094558 164.5
[M+H-H2O]+ 248.128660 153.7
[M+HCOO]- 310.129601 175.8
[M+CH3COO]- 324.145251 194.7
[M+Na-2H]- 286.106066 162.3
[M]+ 265.13085142 160.7
[M]- 265.13194858 160.7
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.