CID 589706

4-ethynylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1031
Patents

146.03677 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.04405 130.9
[M+Na]+ 169.02599 141.6
[M-H]- 145.02949 132.4
[M+NH4]+ 164.07059 149.4
[M+K]+ 184.99993 137.7
[M+H-H2O]+ 129.03403 120.0
[M+HCOO]- 191.03497 148.1
[M+CH3COO]- 205.05062 181.2
[M+Na-2H]- 167.01144 135.7
[M]+ 146.03622 124.9
[M]- 146.03732 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