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

1
Patents

280.07355 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.08083 167.8
[M+Na]+ 303.06277 177.3
[M-H]- 279.06627 170.9
[M+NH4]+ 298.10737 180.7
[M+K]+ 319.03671 171.2
[M+H-H2O]+ 263.07081 154.5
[M+HCOO]- 325.07175 183.2
[M+CH3COO]- 339.08740 203.9
[M+Na-2H]- 301.04822 168.6
[M]+ 280.07300 163.4
[M]- 280.07410 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