CID 45083574

5-ethynyl-2-hydroxybenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

146.03677 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.04405 129.0
[M+Na]+ 169.02599 140.8
[M-H]- 145.02949 130.8
[M+NH4]+ 164.07059 147.9
[M+K]+ 184.99993 136.6
[M+H-H2O]+ 129.03403 118.4
[M+HCOO]- 191.03497 147.2
[M+CH3COO]- 205.05062 181.5
[M+Na-2H]- 167.01144 134.5
[M]+ 146.03622 124.0
[M]- 146.03732 124.0
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