CID 177798268

(3-chloro-5-ethynylphenyl)methanol

Structural Information

Molecular Formula
C9H7ClO
SMILES
C#CC1=CC(=CC(=C1)CO)Cl
InChI
InChI=1S/C9H7ClO/c1-2-7-3-8(6-11)5-9(10)4-7/h1,3-5,11H,6H2
InChIKey
DNHWHLOBWLWRJN-UHFFFAOYSA-N
Compound name
(3-chloro-5-ethynylphenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.01854 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.02582 131.8
[M+Na]+ 189.00776 144.3
[M-H]- 165.01126 133.5
[M+NH4]+ 184.05236 150.9
[M+K]+ 204.98170 138.2
[M+H-H2O]+ 149.01580 122.2
[M+HCOO]- 211.01674 145.6
[M+CH3COO]- 225.03239 183.9
[M+Na-2H]- 186.99321 137.0
[M]+ 166.01799 128.0
[M]- 166.01909 128.0
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

No patent data available for this compound.