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]+ 214.08223 148.1
[M+Na]+ 236.06417 154.7
[M-H]- 212.06767 150.8
[M+NH4]+ 231.10877 165.1
[M+K]+ 252.03811 145.5
[M+H-H2O]+ 196.07221 150.5
[M+HCOO]- 258.07315 173.6
[M+CH3COO]- 272.08880 177.4
[M+Na-2H]- 234.04962 155.5
[M]+ 213.07440 146.4
[M]- 213.07550 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