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]+ 204.96811 128.3
[M+Na]+ 226.95005 143.4
[M-H]- 202.95355 136.2
[M+NH4]+ 221.99465 154.5
[M+K]+ 242.92399 132.3
[M+H-H2O]+ 186.95809 130.0
[M+HCOO]- 248.95903 146.9
[M+CH3COO]- 262.97468 183.4
[M+Na-2H]- 224.93550 131.8
[M]+ 203.96028 150.1
[M]- 203.96138 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