CID 201038

Orf 1706

Structural Information

Molecular Formula
C9H13N3O4
SMILES
CCCCCN1C=C(C=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H13N3O4/c1-2-3-4-5-10-7-8(11(13)14)6-9(10)12(15)16/h6-7H,2-5H2,1H3
InChIKey
QKSMXELCLHROSH-UHFFFAOYSA-N
Compound name
2,4-dinitro-1-pentylpyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.0906 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.09788 152.9
[M+Na]+ 250.07982 159.2
[M-H]- 226.08332 155.5
[M+NH4]+ 245.12442 169.5
[M+K]+ 266.05376 149.7
[M+H-H2O]+ 210.08786 155.2
[M+HCOO]- 272.08880 178.2
[M+CH3COO]- 286.10445 180.4
[M+Na-2H]- 248.06527 159.9
[M]+ 227.09005 151.6
[M]- 227.09115 151.6
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.