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]+ 200.06659 142.3
[M+Na]+ 222.04853 149.2
[M-H]- 198.05203 145.3
[M+NH4]+ 217.09313 159.9
[M+K]+ 238.02247 140.7
[M+H-H2O]+ 182.05657 145.2
[M+HCOO]- 244.05751 167.3
[M+CH3COO]- 258.07316 175.0
[M+Na-2H]- 220.03398 149.3
[M]+ 199.05876 139.7
[M]- 199.05986 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.