CID 155821916

1-chloro-2-ethynyl-4-fluoro-5-methylbenzene

Structural Information

Molecular Formula
C9H6ClF
SMILES
CC1=CC(=C(C=C1F)C#C)Cl
InChI
InChI=1S/C9H6ClF/c1-3-7-5-9(11)6(2)4-8(7)10/h1,4-5H,2H3
InChIKey
LIXRIFGUYSLUGP-UHFFFAOYSA-N
Compound name
1-chloro-2-ethynyl-4-fluoro-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.0142 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.02148 127.2
[M+Na]+ 191.00342 140.8
[M-H]- 167.00692 129.1
[M+NH4]+ 186.04802 147.1
[M+K]+ 206.97736 134.8
[M+H-H2O]+ 151.01146 116.8
[M+HCOO]- 213.01240 141.2
[M+CH3COO]- 227.02805 188.0
[M+Na-2H]- 188.98887 132.0
[M]+ 168.01365 123.1
[M]- 168.01475 123.1
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

No patent data available for this compound.