CID 13078072

1-bromo-4-(prop-1-yn-1-ylsulfanyl)benzene

Structural Information

Molecular Formula
C9H7BrS
SMILES
CC#CSC1=CC=C(C=C1)Br
InChI
InChI=1S/C9H7BrS/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6H,1H3
InChIKey
UQXIEXDJQFVQKZ-UHFFFAOYSA-N
Compound name
1-bromo-4-prop-1-ynylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.94518 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.952456 133.1
[M+Na]+ 248.934398 148.4
[M-H]- 224.937904 138.0
[M+NH4]+ 243.979003 153.8
[M+K]+ 264.908338 135.7
[M+H-H2O]+ 208.942440 128.3
[M+HCOO]- 270.943381 147.7
[M+CH3COO]- 284.959031 192.3
[M+Na-2H]- 246.919846 138.5
[M]+ 225.94463142 146.7
[M]- 225.94572858 146.7
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.