CID 41064

54399-03-0

Structural Information

Molecular Formula
C11H11NO2
SMILES
C#CCN1C(=O)C2CC=CCC2C1=O
InChI
InChI=1S/C11H11NO2/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h1,3-4,8-9H,5-7H2
InChIKey
QLYIQGHYFPKJMV-UHFFFAOYSA-N
Compound name
2-prop-2-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.07898 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.086256 139.9
[M+Na]+ 212.068198 151.0
[M-H]- 188.071704 141.3
[M+NH4]+ 207.112803 158.9
[M+K]+ 228.042138 145.1
[M+H-H2O]+ 172.076240 128.1
[M+HCOO]- 234.077181 154.2
[M+CH3COO]- 248.092831 190.6
[M+Na-2H]- 210.053646 142.0
[M]+ 189.07843142 133.0
[M]- 189.07952858 133.0
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.