CID 21339433

4-(1-propynyl)phthalic anhydride

Structural Information

Molecular Formula
C11H6O3
SMILES
CC#CC1=CC2=C(C=C1)C(=O)OC2=O
InChI
InChI=1S/C11H6O3/c1-2-3-7-4-5-8-9(6-7)11(13)14-10(8)12/h4-6H,1H3
InChIKey
LBTIDDCTPLEEAG-UHFFFAOYSA-N
Compound name
5-prop-1-ynyl-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

186.0317 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.03898 137.0
[M+Na]+ 209.02092 150.4
[M-H]- 185.02442 141.0
[M+NH4]+ 204.06552 156.5
[M+K]+ 224.99486 145.5
[M+H-H2O]+ 169.02896 126.2
[M+HCOO]- 231.02990 154.6
[M+CH3COO]- 245.04555 188.8
[M+Na-2H]- 207.00637 141.9
[M]+ 186.03115 134.1
[M]- 186.03225 134.1
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