CID 58431361

3-bromo-4-(propan-2-yl)thiophene

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

17
Patents

203.96083 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.96811 131.1
[M+Na]+ 226.95005 144.3
[M-H]- 202.95355 138.4
[M+NH4]+ 221.99465 156.6
[M+K]+ 242.92399 133.7
[M+H-H2O]+ 186.95809 132.4
[M+HCOO]- 248.95903 148.7
[M+CH3COO]- 262.97468 182.1
[M+Na-2H]- 224.93550 134.6
[M]+ 203.96028 151.6
[M]- 203.96138 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