CID 37526

36769-46-7

Structural Information

Molecular Formula
C15H21NO4
SMILES
CCCCOC(=O)C1C2=C(C=C(C=C2)O)C(CN1C)O
InChI
InChI=1S/C15H21NO4/c1-3-4-7-20-15(19)14-11-6-5-10(17)8-12(11)13(18)9-16(14)2/h5-6,8,13-14,17-18H,3-4,7,9H2,1-2H3
InChIKey
KOCYRMKHWUYSTF-UHFFFAOYSA-N
Compound name
butyl 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

279.14706 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 164.9
[M+Na]+ 302.13628 171.6
[M-H]- 278.13978 165.1
[M+NH4]+ 297.18088 179.7
[M+K]+ 318.11022 168.4
[M+H-H2O]+ 262.14432 158.1
[M+HCOO]- 324.14526 180.0
[M+CH3COO]- 338.16091 197.7
[M+Na-2H]- 300.12173 166.4
[M]+ 279.14651 165.6
[M]- 279.14761 165.6
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.