CID 287343

(3-chloroprop-1-yn-1-yl)benzene

Structural Information

Molecular Formula
C9H7Cl
SMILES
C1=CC=C(C=C1)C#CCCl
InChI
InChI=1S/C9H7Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8H2
InChIKey
RMPSZEZJKSUNKR-UHFFFAOYSA-N
Compound name
3-chloroprop-1-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

111
Patents

150.02362 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.03090 129.8
[M+Na]+ 173.01284 141.3
[M-H]- 149.01634 132.0
[M+NH4]+ 168.05744 149.7
[M+K]+ 188.98678 135.1
[M+H-H2O]+ 133.02088 119.5
[M+HCOO]- 195.02182 144.7
[M+CH3COO]- 209.03747 181.5
[M+Na-2H]- 170.99829 136.7
[M]+ 150.02307 125.5
[M]- 150.02417 125.5
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