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]+ 226.95246 133.1
[M+Na]+ 248.93440 148.4
[M-H]- 224.93790 138.0
[M+NH4]+ 243.97900 153.8
[M+K]+ 264.90834 135.7
[M+H-H2O]+ 208.94244 128.3
[M+HCOO]- 270.94338 147.7
[M+CH3COO]- 284.95903 192.3
[M+Na-2H]- 246.91985 138.5
[M]+ 225.94463 146.7
[M]- 225.94573 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.