CID 200934

Pyrrole, 2,4-dinitro-1-isopentyl-

Structural Information

Molecular Formula
C9H13N3O4
SMILES
CC(C)CCN1C=C(C=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H13N3O4/c1-7(2)3-4-10-6-8(11(13)14)5-9(10)12(15)16/h5-7H,3-4H2,1-2H3
InChIKey
XKTYRTNZWAPUAG-UHFFFAOYSA-N
Compound name
1-(3-methylbutyl)-2,4-dinitropyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

227.0906 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.09788 154.8
[M+Na]+ 250.07982 161.3
[M+NH4]+ 245.12442 163.6
[M+K]+ 266.05376 170.5
[M-H]- 226.08332 150.4
[M+Na-2H]- 248.06527 154.7
[M]+ 227.09005 156.6
[M]- 227.09115 156.6
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