CID 13170474

93425-02-6

Structural Information

Molecular Formula
C8H11BrS
SMILES
CC(C)(C)C1=CC=C(S1)Br
InChI
InChI=1S/C8H11BrS/c1-8(2,3)6-4-5-7(9)10-6/h4-5H,1-3H3
InChIKey
HTEIRRKBIRSBIZ-UHFFFAOYSA-N
Compound name
2-bromo-5-tert-butylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

217.97649 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.98377 136.4
[M+Na]+ 240.96571 150.1
[M-H]- 216.96921 143.9
[M+NH4]+ 236.01031 161.8
[M+K]+ 256.93965 139.1
[M+H-H2O]+ 200.97375 138.1
[M+HCOO]- 262.97469 153.4
[M+CH3COO]- 276.99034 183.8
[M+Na-2H]- 238.95116 141.1
[M]+ 217.97594 157.4
[M]- 217.97704 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe