CID 8063352

113439-83-1

Structural Information

Molecular Formula
C12H9NO2
SMILES
CC#CCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C12H9NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,8H2,1H3
InChIKey
COPWPECHFWIYSP-UHFFFAOYSA-N
Compound name
2-but-2-ynylisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

199.06332 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07060 143.3
[M+Na]+ 222.05254 155.8
[M-H]- 198.05604 145.1
[M+NH4]+ 217.09714 162.1
[M+K]+ 238.02648 149.5
[M+H-H2O]+ 182.06058 131.2
[M+HCOO]- 244.06152 159.9
[M+CH3COO]- 258.07717 192.0
[M+Na-2H]- 220.03799 146.5
[M]+ 199.06277 139.1
[M]- 199.06387 139.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe