CID 56464

92647-07-9

Structural Information

Molecular Formula
C15H17NO3
SMILES
CC(CC(C=C)C1C2=CC=CC=C2C(=O)NC1=O)O
InChI
InChI=1S/C15H17NO3/c1-3-10(8-9(2)17)13-11-6-4-5-7-12(11)14(18)16-15(13)19/h3-7,9-10,13,17H,1,8H2,2H3,(H,16,18,19)
InChIKey
SMJFHPOAVXAXDR-UHFFFAOYSA-N
Compound name
4-(5-hydroxyhex-1-en-3-yl)-4H-isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.12085 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.128126 159.1
[M+Na]+ 282.110068 165.3
[M-H]- 258.113574 159.0
[M+NH4]+ 277.154673 174.2
[M+K]+ 298.084008 160.6
[M+H-H2O]+ 242.118110 152.6
[M+HCOO]- 304.119051 173.4
[M+CH3COO]- 318.134701 194.2
[M+Na-2H]- 280.095516 160.1
[M]+ 259.12030142 156.0
[M]- 259.12139858 156.0
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.