CID 162443140

3-chloro-5-ethynylbenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

164.0029 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.01018 130.1
[M+Na]+ 186.99212 143.3
[M-H]- 162.99562 133.0
[M+NH4]+ 182.03672 149.9
[M+K]+ 202.96606 137.3
[M+H-H2O]+ 147.00016 120.2
[M+HCOO]- 209.00110 145.4
[M+CH3COO]- 223.01675 185.5
[M+Na-2H]- 184.97757 135.8
[M]+ 164.00235 127.3
[M]- 164.00345 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