CID 96067

Pyrrole, 2,4-dinitro-1-ethyl-

Structural Information

Molecular Formula
C6H7N3O4
SMILES
CCN1C=C(C=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O4/c1-2-7-4-5(8(10)11)3-6(7)9(12)13/h3-4H,2H2,1H3
InChIKey
VIQVAYRFWKGJEJ-UHFFFAOYSA-N
Compound name
1-ethyl-2,4-dinitropyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.04366 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.050936 138.2
[M+Na]+ 208.032878 145.7
[M-H]- 184.036384 141.3
[M+NH4]+ 203.077483 156.4
[M+K]+ 224.006818 137.0
[M+H-H2O]+ 168.040920 141.1
[M+HCOO]- 230.041861 164.5
[M+CH3COO]- 244.057511 171.5
[M+Na-2H]- 206.018326 146.8
[M]+ 185.04311142 135.9
[M]- 185.04420858 135.9
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.