CID 130535040

4-chloro-2-ethynylbenzaldehyde

Structural Information

Molecular Formula
C9H5ClO
SMILES
C#CC1=C(C=CC(=C1)Cl)C=O
InChI
InChI=1S/C9H5ClO/c1-2-7-5-9(10)4-3-8(7)6-11/h1,3-6H
InChIKey
CWCVYSVRRZTTPS-UHFFFAOYSA-N
Compound name
4-chloro-2-ethynylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

164.0029 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.010176 130.1
[M+Na]+ 186.992118 143.3
[M-H]- 162.995624 133.0
[M+NH4]+ 182.036723 149.9
[M+K]+ 202.966058 137.3
[M+H-H2O]+ 147.000160 120.2
[M+HCOO]- 209.001101 145.4
[M+CH3COO]- 223.016751 185.5
[M+Na-2H]- 184.977566 135.8
[M]+ 164.00235142 127.3
[M]- 164.00344858 127.3
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