CID 58863409

3-bromo-2,4,5-trimethylthiophene

Structural Information

Molecular Formula
C7H9BrS
SMILES
CC1=C(SC(=C1Br)C)C
InChI
InChI=1S/C7H9BrS/c1-4-5(2)9-6(3)7(4)8/h1-3H3
InChIKey
BFJFNKVVMHQWOS-UHFFFAOYSA-N
Compound name
3-bromo-2,4,5-trimethylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

203.96083 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.968106 128.3
[M+Na]+ 226.950048 143.4
[M-H]- 202.953554 136.2
[M+NH4]+ 221.994653 154.5
[M+K]+ 242.923988 132.3
[M+H-H2O]+ 186.958090 130.0
[M+HCOO]- 248.959031 146.9
[M+CH3COO]- 262.974681 183.4
[M+Na-2H]- 224.935496 131.8
[M]+ 203.96028142 150.1
[M]- 203.96137858 150.1
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