CID 201038

2,4-dinitro-1-pentyl-1h-pyrrole

Structural Information

Molecular Formula
C9H13N3O4
SMILES
CCCCCN1C=C(C=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H13N3O4/c1-2-3-4-5-10-7-8(11(13)14)6-9(10)12(15)16/h6-7H,2-5H2,1H3
InChIKey
QKSMXELCLHROSH-UHFFFAOYSA-N
Compound name
2,4-dinitro-1-pentylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.0906 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.097876 152.9
[M+Na]+ 250.079818 159.2
[M-H]- 226.083324 155.5
[M+NH4]+ 245.124423 169.5
[M+K]+ 266.053758 149.7
[M+H-H2O]+ 210.087860 155.2
[M+HCOO]- 272.088801 178.2
[M+CH3COO]- 286.104451 180.4
[M+Na-2H]- 248.065266 159.9
[M]+ 227.09005142 151.6
[M]- 227.09114858 151.6
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

No patent data available for this compound.