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

4
Patents

227.0906 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.097876 152.2
[M+Na]+ 250.079818 158.2
[M-H]- 226.083324 154.9
[M+NH4]+ 245.124423 168.7
[M+K]+ 266.053758 149.3
[M+H-H2O]+ 210.087860 154.6
[M+HCOO]- 272.088801 176.5
[M+CH3COO]- 286.104451 180.9
[M+Na-2H]- 248.065266 158.1
[M]+ 227.09005142 150.2
[M]- 227.09114858 150.2
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