CID 12559447

56053-57-7

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1CC2=CC(=O)NC=C2C(=O)C1
InChI
InChI=1S/C9H9NO2/c11-8-3-1-2-6-4-9(12)10-5-7(6)8/h4-5H,1-3H2,(H,10,12)
InChIKey
NGYCSPHUDLPSJD-UHFFFAOYSA-N
Compound name
2,5,6,7-tetrahydroisoquinoline-3,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

163.06332 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 130.0
[M+Na]+ 186.05254 138.8
[M-H]- 162.05604 131.9
[M+NH4]+ 181.09714 149.9
[M+K]+ 202.02648 135.3
[M+H-H2O]+ 146.06058 124.0
[M+HCOO]- 208.06152 149.6
[M+CH3COO]- 222.07717 174.2
[M+Na-2H]- 184.03799 137.7
[M]+ 163.06277 126.7
[M]- 163.06387 126.7
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