CID 185352

94581-95-0

Structural Information

Molecular Formula
C12H7BrS3
SMILES
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)Br
InChI
InChI=1S/C12H7BrS3/c13-12-6-5-11(16-12)10-4-3-9(15-10)8-2-1-7-14-8/h1-7H
InChIKey
HNMURGGRBMOMLO-UHFFFAOYSA-N
Compound name
2-bromo-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

123
Patents

325.88934 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.89662 149.9
[M+Na]+ 348.87856 169.0
[M-H]- 324.88206 164.6
[M+NH4]+ 343.92316 175.3
[M+K]+ 364.85250 156.4
[M+H-H2O]+ 308.88660 153.9
[M+HCOO]- 370.88754 163.9
[M+CH3COO]- 384.90319 167.4
[M+Na-2H]- 346.86401 150.4
[M]+ 325.88879 172.9
[M]- 325.88989 172.9
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