CID 200935

Pyrrole, 2,4-dinitro-1-isobutyl-

Structural Information

Molecular Formula
C8H11N3O4
SMILES
CC(C)CN1C=C(C=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H11N3O4/c1-6(2)4-9-5-7(10(12)13)3-8(9)11(14)15/h3,5-6H,4H2,1-2H3
InChIKey
UMYYNMOYTKPSFL-UHFFFAOYSA-N
Compound name
1-(2-methylpropyl)-2,4-dinitropyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.07495 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.082226 147.3
[M+Na]+ 236.064168 153.7
[M-H]- 212.067674 150.1
[M+NH4]+ 231.108773 164.3
[M+K]+ 252.038108 145.0
[M+H-H2O]+ 196.072210 149.9
[M+HCOO]- 258.073151 171.9
[M+CH3COO]- 272.088801 178.0
[M+Na-2H]- 234.049616 153.7
[M]+ 213.07440142 145.0
[M]- 213.07549858 145.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.