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 188.3
[M+Na]+ 289.00022 194.3
[M-H]- 265.00372 191.1
[M+NH4]+ 284.04482 197.9
[M+K]+ 304.97416 187.4
[M+H-H2O]+ 249.00826 177.8
[M+HCOO]- 311.00920 196.2
[M+CH3COO]- 325.02485 215.4
[M+Na-2H]- 286.98567 186.2
[M]+ 266.01045 177.7
[M]- 266.01155 177.7
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

No patent data available for this compound.