CID 58431361

1369146-51-9

Structural Information

Molecular Formula
C7H9BrS
SMILES
CC(C)C1=CSC=C1Br
InChI
InChI=1S/C7H9BrS/c1-5(2)6-3-9-4-7(6)8/h3-5H,1-2H3
InChIKey
VECMRGDKMBWRIK-UHFFFAOYSA-N
Compound name
3-bromo-4-propan-2-ylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
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 131.1
[M+Na]+ 226.950048 144.3
[M-H]- 202.953554 138.4
[M+NH4]+ 221.994653 156.6
[M+K]+ 242.923988 133.7
[M+H-H2O]+ 186.958090 132.4
[M+HCOO]- 248.959031 148.7
[M+CH3COO]- 262.974681 182.1
[M+Na-2H]- 224.935496 134.6
[M]+ 203.96028142 151.6
[M]- 203.96137858 151.6
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