CID 71607408

2,5-dibromo-3-(2-ethylhexyl)thiophene

Structural Information

Molecular Formula
C12H18Br2S
SMILES
CCCCC(CC)CC1=C(SC(=C1)Br)Br
InChI
InChI=1S/C12H18Br2S/c1-3-5-6-9(4-2)7-10-8-11(13)15-12(10)14/h8-9H,3-7H2,1-2H3
InChIKey
DFUZDCATNROZQR-UHFFFAOYSA-N
Compound name
2,5-dibromo-3-(2-ethylhexyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

351.9496 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.95688 151.7
[M+Na]+ 374.93882 163.3
[M-H]- 350.94232 158.8
[M+NH4]+ 369.98342 171.9
[M+K]+ 390.91276 146.7
[M+H-H2O]+ 334.94686 159.9
[M+HCOO]- 396.94780 163.6
[M+CH3COO]- 410.96345 212.0
[M+Na-2H]- 372.92427 153.5
[M]+ 351.94905 188.7
[M]- 351.95015 188.7
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