CID 141888693

1-chloro-4-ethynyl-2,5-dimethylbenzene

Structural Information

Molecular Formula
C10H9Cl
SMILES
CC1=CC(=C(C=C1Cl)C)C#C
InChI
InChI=1S/C10H9Cl/c1-4-9-5-8(3)10(11)6-7(9)2/h1,5-6H,2-3H3
InChIKey
PXEXUWKIESKAOR-UHFFFAOYSA-N
Compound name
1-chloro-4-ethynyl-2,5-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.03928 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.04656 130.7
[M+Na]+ 187.02850 144.1
[M-H]- 163.03200 133.8
[M+NH4]+ 182.07310 150.9
[M+K]+ 203.00244 138.1
[M+H-H2O]+ 147.03654 121.1
[M+HCOO]- 209.03748 145.3
[M+CH3COO]- 223.05313 188.3
[M+Na-2H]- 185.01395 135.4
[M]+ 164.03873 127.9
[M]- 164.03983 127.9
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.