CID 15897047

3-ethynylbenzoic acid

Structural Information

Molecular Formula
C9H6O2
SMILES
C#CC1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C9H6O2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H,10,11)
InChIKey
PHPIMLZTBYCDSX-UHFFFAOYSA-N
Compound name
3-ethynylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

515
Patents

146.03677 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.044046 130.9
[M+Na]+ 169.025988 141.6
[M-H]- 145.029494 132.4
[M+NH4]+ 164.070593 149.4
[M+K]+ 184.999928 137.7
[M+H-H2O]+ 129.034030 120.0
[M+HCOO]- 191.034971 148.1
[M+CH3COO]- 205.050621 181.2
[M+Na-2H]- 167.011436 135.7
[M]+ 146.03622142 124.9
[M]- 146.03731858 124.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe