CID 53797533

1-chloro-3-(prop-2-yn-1-yl)benzene

Structural Information

Molecular Formula
C9H7Cl
SMILES
C#CCC1=CC(=CC=C1)Cl
InChI
InChI=1S/C9H7Cl/c1-2-4-8-5-3-6-9(10)7-8/h1,3,5-7H,4H2
InChIKey
SGLDTXKTEDXJBO-UHFFFAOYSA-N
Compound name
1-chloro-3-prop-2-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

150.02362 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.03090 126.5
[M+Na]+ 173.01284 141.2
[M+NH4]+ 168.05744 133.1
[M+K]+ 188.98678 130.2
[M-H]- 149.01634 121.8
[M+Na-2H]- 170.99829 132.3
[M]+ 150.02307 126.9
[M]- 150.02417 126.9
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

patents stripe