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]+ 163.038976 134.3
[M+Na]+ 185.020918 145.2
[M-H]- 161.024424 134.8
[M+NH4]+ 180.065523 151.8
[M+K]+ 200.994858 141.3
[M+H-H2O]+ 145.028960 123.7
[M+HCOO]- 207.029901 150.3
[M+CH3COO]- 221.045551 181.8
[M+Na-2H]- 183.006366 137.9
[M]+ 162.03115142 128.3
[M]- 162.03224858 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