CID 60800040

1-(3-chloroprop-1-yn-1-yl)-4-methylbenzene

Structural Information

Molecular Formula
C10H9Cl
SMILES
CC1=CC=C(C=C1)C#CCCl
InChI
InChI=1S/C10H9Cl/c1-9-4-6-10(7-5-9)3-2-8-11/h4-7H,8H2,1H3
InChIKey
DAXCEJVRIAJDRD-UHFFFAOYSA-N
Compound name
1-(3-chloroprop-1-ynyl)-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

164.03928 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.04656 133.1
[M+Na]+ 187.02850 145.1
[M-H]- 163.03200 135.6
[M+NH4]+ 182.07310 152.9
[M+K]+ 203.00244 138.8
[M+H-H2O]+ 147.03654 123.0
[M+HCOO]- 209.03748 147.7
[M+CH3COO]- 223.05313 185.2
[M+Na-2H]- 185.01395 139.0
[M]+ 164.03873 129.5
[M]- 164.03983 129.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe