CID 200869

Pyrrole, 2,4-dinitro-1-isopropyl-

Structural Information

Molecular Formula
C7H9N3O4
SMILES
CC(C)N1C=C(C=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O4/c1-5(2)8-4-6(9(11)12)3-7(8)10(13)14/h3-5H,1-2H3
InChIKey
WTTXQLIGBVJYKM-UHFFFAOYSA-N
Compound name
2,4-dinitro-1-propan-2-ylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.05931 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.066586 142.3
[M+Na]+ 222.048528 149.2
[M-H]- 198.052034 145.3
[M+NH4]+ 217.093133 159.9
[M+K]+ 238.022468 140.7
[M+H-H2O]+ 182.056570 145.2
[M+HCOO]- 244.057511 167.3
[M+CH3COO]- 258.073161 175.0
[M+Na-2H]- 220.033976 149.3
[M]+ 199.05876142 139.7
[M]- 199.05985858 139.7
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.