CID 85975548

704890-84-6

Structural Information

Molecular Formula
C12H5BrN2S2
SMILES
C1=C(SC(=C1)C2=CC=C(S2)Br)C=C(C#N)C#N
InChI
InChI=1S/C12H5BrN2S2/c13-12-4-3-11(17-12)10-2-1-9(16-10)5-8(6-14)7-15/h1-5H
InChIKey
GZLRCTASJSGPHL-UHFFFAOYSA-N
Compound name
2-[[5-(5-bromothiophen-2-yl)thiophen-2-yl]methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

319.90775 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.91503 177.4
[M+Na]+ 342.89697 193.9
[M-H]- 318.90047 184.4
[M+NH4]+ 337.94157 192.9
[M+K]+ 358.87091 182.2
[M+H-H2O]+ 302.90501 167.0
[M+HCOO]- 364.90595 187.2
[M+CH3COO]- 378.92160 186.5
[M+Na-2H]- 340.88242 175.4
[M]+ 319.90720 184.5
[M]- 319.90830 184.5
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