CID 17774346

4-ethynyl-2-hydroxybenzoic acid

Structural Information

Molecular Formula
C9H6O3
SMILES
C#CC1=CC(=C(C=C1)C(=O)O)O
InChI
InChI=1S/C9H6O3/c1-2-6-3-4-7(9(11)12)8(10)5-6/h1,3-5,10H,(H,11,12)
InChIKey
OXHFUOQZYFEBTR-UHFFFAOYSA-N
Compound name
4-ethynyl-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

162.0317 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.03898 134.3
[M+Na]+ 185.02092 145.2
[M-H]- 161.02442 134.8
[M+NH4]+ 180.06552 151.8
[M+K]+ 200.99486 141.3
[M+H-H2O]+ 145.02896 123.7
[M+HCOO]- 207.02990 150.3
[M+CH3COO]- 221.04555 181.8
[M+Na-2H]- 183.00637 137.9
[M]+ 162.03115 128.3
[M]- 162.03225 128.3
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