CID 122242926

3-(3-methoxy-3-oxoprop-1-yn-1-yl)benzoic acid

Structural Information

Molecular Formula
C11H8O4
SMILES
COC(=O)C#CC1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C11H8O4/c1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14/h2-4,7H,1H3,(H,13,14)
InChIKey
BZMOFCGKKRTCAP-UHFFFAOYSA-N
Compound name
3-(3-methoxy-3-oxoprop-1-ynyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.04225 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.049526 145.4
[M+Na]+ 227.031468 155.2
[M-H]- 203.034974 146.5
[M+NH4]+ 222.076073 161.6
[M+K]+ 243.005408 151.9
[M+H-H2O]+ 187.039510 133.8
[M+HCOO]- 249.040451 161.6
[M+CH3COO]- 263.056101 188.6
[M+Na-2H]- 225.016916 147.9
[M]+ 204.04170142 141.1
[M]- 204.04279858 141.1
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

No patent data available for this compound.