CID 10397859

2-(prop-2-yn-1-yl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione

Structural Information

Molecular Formula
C12H9NO2
SMILES
C#CCN1C(=O)CC2=CC=CC=C2C1=O
InChI
InChI=1S/C12H9NO2/c1-2-7-13-11(14)8-9-5-3-4-6-10(9)12(13)15/h1,3-6H,7-8H2
InChIKey
YZYPZVSAWSEQEP-UHFFFAOYSA-N
Compound name
2-prop-2-ynyl-4H-isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

199.06332 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07060 141.6
[M+Na]+ 222.05254 153.2
[M-H]- 198.05604 143.2
[M+NH4]+ 217.09714 158.7
[M+K]+ 238.02648 147.0
[M+H-H2O]+ 182.06058 129.3
[M+HCOO]- 244.06152 156.3
[M+CH3COO]- 258.07717 193.0
[M+Na-2H]- 220.03799 146.4
[M]+ 199.06277 135.6
[M]- 199.06387 135.6
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

patents stripe