CID 200868

1-butyl-2,4-dinitropyrrole

Structural Information

Molecular Formula
C8H11N3O4
SMILES
CCCCN1C=C(C=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H11N3O4/c1-2-3-4-9-6-7(10(12)13)5-8(9)11(14)15/h5-6H,2-4H2,1H3
InChIKey
OJFAVJXGMKHJKM-UHFFFAOYSA-N
Compound name
1-butyl-2,4-dinitropyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

213.07495 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.082226 148.1
[M+Na]+ 236.064168 154.7
[M-H]- 212.067674 150.8
[M+NH4]+ 231.108773 165.1
[M+K]+ 252.038108 145.5
[M+H-H2O]+ 196.072210 150.5
[M+HCOO]- 258.073151 173.6
[M+CH3COO]- 272.088801 177.4
[M+Na-2H]- 234.049616 155.5
[M]+ 213.07440142 146.4
[M]- 213.07549858 146.4
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