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 152.2
[M+Na]+ 250.07982 158.2
[M-H]- 226.08332 154.9
[M+NH4]+ 245.12442 168.7
[M+K]+ 266.05376 149.3
[M+H-H2O]+ 210.08786 154.6
[M+HCOO]- 272.08880 176.5
[M+CH3COO]- 286.10445 180.9
[M+Na-2H]- 248.06527 158.1
[M]+ 227.09005 150.2
[M]- 227.09115 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