CID 3069521

Brn 4517823

Structural Information

Molecular Formula
C13H18N4O2
SMILES
CCCCN1CCCC1=NC2=NC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H18N4O2/c1-2-3-8-16-9-4-5-13(16)15-12-7-6-11(10-14-12)17(18)19/h6-7,10H,2-5,8-9H2,1H3
InChIKey
CEVPMCRYESHJEY-UHFFFAOYSA-N
Compound name
1-butyl-N-(5-nitro-2-pyridinyl)pyrrolidin-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.14297 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.150246 160.6
[M+Na]+ 285.132188 165.5
[M-H]- 261.135694 165.5
[M+NH4]+ 280.176793 175.6
[M+K]+ 301.106128 158.7
[M+H-H2O]+ 245.140230 155.7
[M+HCOO]- 307.141171 184.3
[M+CH3COO]- 321.156821 194.6
[M+Na-2H]- 283.117636 165.8
[M]+ 262.14242142 157.9
[M]- 262.14351858 157.9
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.