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]+ 167.025816 131.8
[M+Na]+ 189.007758 144.3
[M-H]- 165.011264 133.5
[M+NH4]+ 184.052363 150.9
[M+K]+ 204.981698 138.2
[M+H-H2O]+ 149.015800 122.2
[M+HCOO]- 211.016741 145.6
[M+CH3COO]- 225.032391 183.9
[M+Na-2H]- 186.993206 137.0
[M]+ 166.01799142 128.0
[M]- 166.01908858 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.