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]+ 200.070596 141.6
[M+Na]+ 222.052538 153.2
[M-H]- 198.056044 143.2
[M+NH4]+ 217.097143 158.7
[M+K]+ 238.026478 147.0
[M+H-H2O]+ 182.060580 129.3
[M+HCOO]- 244.061521 156.3
[M+CH3COO]- 258.077171 193.0
[M+Na-2H]- 220.037986 146.4
[M]+ 199.06277142 135.6
[M]- 199.06386858 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