CID 58123416

1-chloro-2-ethynyl-4-methylbenzene

Structural Information

Molecular Formula
C9H7Cl
SMILES
CC1=CC(=C(C=C1)Cl)C#C
InChI
InChI=1S/C9H7Cl/c1-3-8-6-7(2)4-5-9(8)10/h1,4-6H,2H3
InChIKey
UAZWNHQZCUNRBO-UHFFFAOYSA-N
Compound name
1-chloro-2-ethynyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

150.02362 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.030896 127.6
[M+Na]+ 173.012838 140.5
[M-H]- 149.016344 130.5
[M+NH4]+ 168.057443 148.0
[M+K]+ 188.986778 134.6
[M+H-H2O]+ 133.020880 117.8
[M+HCOO]- 195.021821 142.5
[M+CH3COO]- 209.037471 184.6
[M+Na-2H]- 170.998286 133.4
[M]+ 150.02307142 124.1
[M]- 150.02416858 124.1
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