CID 163729

84344-32-1

Structural Information

Molecular Formula
C9H6N4O4S
SMILES
C1=CSC(=C1)C(C(C#N)[N+](=O)[O-])C(C#N)[N+](=O)[O-]
InChI
InChI=1S/C9H6N4O4S/c10-4-6(12(14)15)9(7(5-11)13(16)17)8-2-1-3-18-8/h1-3,6-7,9H
InChIKey
JCKFMEFOBVKTPU-UHFFFAOYSA-N
Compound name
2,4-dinitro-3-thiophen-2-ylpentanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

266.011 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.01828 171.1
[M+Na]+ 289.00022 177.3
[M+NH4]+ 284.04482 170.9
[M+K]+ 304.97416 168.8
[M-H]- 265.00372 161.9
[M+Na-2H]- 286.98567 168.7
[M]+ 266.01045 168.1
[M]- 266.01155 168.1
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

No patent data available for this compound.