CID 160661

2,4-dinitro-1-propylpyrrole

Structural Information

Molecular Formula
C7H9N3O4
SMILES
CCCN1C=C(C=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O4/c1-2-3-8-5-6(9(11)12)4-7(8)10(13)14/h4-5H,2-3H2,1H3
InChIKey
GCWXQCBYHWIPQD-UHFFFAOYSA-N
Compound name
2,4-dinitro-1-propylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

199.05931 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.066586 143.2
[M+Na]+ 222.048528 150.2
[M-H]- 198.052034 146.1
[M+NH4]+ 217.093133 160.8
[M+K]+ 238.022468 141.3
[M+H-H2O]+ 182.056570 145.8
[M+HCOO]- 244.057511 169.1
[M+CH3COO]- 258.073161 174.4
[M+Na-2H]- 220.033976 151.2
[M]+ 199.05876142 141.2
[M]- 199.05985858 141.2
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

patents stripe