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]+ 205.04953 145.4
[M+Na]+ 227.03147 155.2
[M-H]- 203.03497 146.5
[M+NH4]+ 222.07607 161.6
[M+K]+ 243.00541 151.9
[M+H-H2O]+ 187.03951 133.8
[M+HCOO]- 249.04045 161.6
[M+CH3COO]- 263.05610 188.6
[M+Na-2H]- 225.01692 147.9
[M]+ 204.04170 141.1
[M]- 204.04280 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.