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]+ 165.046556 130.7
[M+Na]+ 187.028498 144.1
[M-H]- 163.032004 133.8
[M+NH4]+ 182.073103 150.9
[M+K]+ 203.002438 138.1
[M+H-H2O]+ 147.036540 121.1
[M+HCOO]- 209.037481 145.3
[M+CH3COO]- 223.053131 188.3
[M+Na-2H]- 185.013946 135.4
[M]+ 164.03873142 127.9
[M]- 164.03982858 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.