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]+ 260.12813 159.1
[M+Na]+ 282.11007 165.3
[M-H]- 258.11357 159.0
[M+NH4]+ 277.15467 174.2
[M+K]+ 298.08401 160.6
[M+H-H2O]+ 242.11811 152.6
[M+HCOO]- 304.11905 173.4
[M+CH3COO]- 318.13470 194.2
[M+Na-2H]- 280.09552 160.1
[M]+ 259.12030 156.0
[M]- 259.12140 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.