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]+ 214.08223 147.3
[M+Na]+ 236.06417 153.7
[M-H]- 212.06767 150.1
[M+NH4]+ 231.10877 164.3
[M+K]+ 252.03811 145.0
[M+H-H2O]+ 196.07221 149.9
[M+HCOO]- 258.07315 171.9
[M+CH3COO]- 272.08880 178.0
[M+Na-2H]- 234.04962 153.7
[M]+ 213.07440 145.0
[M]- 213.07550 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.