CID 129316443

Benzoic acid, 3-[4-(2-propyn-1-yloxy)benzoyl]-

Structural Information

Molecular Formula
C17H12O4
SMILES
C#CCOC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C17H12O4/c1-2-10-21-15-8-6-12(7-9-15)16(18)13-4-3-5-14(11-13)17(19)20/h1,3-9,11H,10H2,(H,19,20)
InChIKey
ZQWRDUVGHBGHPV-UHFFFAOYSA-N
Compound name
3-(4-prop-2-ynoxybenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

280.07355 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.080826 167.8
[M+Na]+ 303.062768 177.3
[M-H]- 279.066274 170.9
[M+NH4]+ 298.107373 180.7
[M+K]+ 319.036708 171.2
[M+H-H2O]+ 263.070810 154.5
[M+HCOO]- 325.071751 183.2
[M+CH3COO]- 339.087401 203.9
[M+Na-2H]- 301.048216 168.6
[M]+ 280.07300142 163.4
[M]- 280.07409858 163.4
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

patents stripe