CID 53880807

3-(3-bromopropyl)thiophene

Structural Information

Molecular Formula
C7H9BrS
SMILES
C1=CSC=C1CCCBr
InChI
InChI=1S/C7H9BrS/c8-4-1-2-7-3-5-9-6-7/h3,5-6H,1-2,4H2
InChIKey
HJQLPZIKXZBQCK-UHFFFAOYSA-N
Compound name
3-(3-bromopropyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

203.96083 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.968106 131.0
[M+Na]+ 226.950048 143.8
[M-H]- 202.953554 137.9
[M+NH4]+ 221.994653 156.4
[M+K]+ 242.923988 132.8
[M+H-H2O]+ 186.958090 132.2
[M+HCOO]- 248.959031 149.7
[M+CH3COO]- 262.974681 180.4
[M+Na-2H]- 224.935496 136.2
[M]+ 203.96028142 151.8
[M]- 203.96137858 151.8
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