CID 55302462

1-(chloromethyl)-3-ethynylbenzene

Structural Information

Molecular Formula
C9H7Cl
SMILES
C#CC1=CC=CC(=C1)CCl
InChI
InChI=1S/C9H7Cl/c1-2-8-4-3-5-9(6-8)7-10/h1,3-6H,7H2
InChIKey
IIYKBXPZRQPEJQ-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-3-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

150.02362 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.030896 128.4
[M+Na]+ 173.012838 140.6
[M-H]- 149.016344 130.9
[M+NH4]+ 168.057443 148.5
[M+K]+ 188.986778 134.5
[M+H-H2O]+ 133.020880 118.4
[M+HCOO]- 195.021821 143.3
[M+CH3COO]- 209.037471 183.7
[M+Na-2H]- 170.998286 134.8
[M]+ 150.02307142 124.6
[M]- 150.02416858 124.6
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.