CID 3051101

67268-42-2

Structural Information

Molecular Formula
C12H8O3
SMILES
C#CCOC1=CC2=C(C=C1)C=CC(=O)O2
InChI
InChI=1S/C12H8O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h1,3-6,8H,7H2
InChIKey
IEHFVZKMAOKFTR-UHFFFAOYSA-N
Compound name
7-prop-2-ynoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

38
Patents

200.04735 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05463 140.1
[M+Na]+ 223.03657 152.9
[M-H]- 199.04007 143.8
[M+NH4]+ 218.08117 157.2
[M+K]+ 239.01051 148.2
[M+H-H2O]+ 183.04461 128.1
[M+HCOO]- 245.04555 157.9
[M+CH3COO]- 259.06120 191.6
[M+Na-2H]- 221.02202 148.1
[M]+ 200.04680 138.4
[M]- 200.04790 138.4
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.