CID 260939

N-butyl-2,4-dinitroaniline

Structural Information

Molecular Formula
C10H13N3O4
SMILES
CCCCNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H13N3O4/c1-2-3-6-11-9-5-4-8(12(14)15)7-10(9)13(16)17/h4-5,7,11H,2-3,6H2,1H3
InChIKey
XFLMVRNRVDULNK-UHFFFAOYSA-N
Compound name
N-butyl-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

239.0906 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.09788 152.1
[M+Na]+ 262.07982 157.1
[M-H]- 238.08332 155.6
[M+NH4]+ 257.12442 167.3
[M+K]+ 278.05376 147.3
[M+H-H2O]+ 222.08786 154.2
[M+HCOO]- 284.08880 178.5
[M+CH3COO]- 298.10445 185.2
[M+Na-2H]- 260.06527 160.3
[M]+ 239.09005 149.7
[M]- 239.09115 149.7
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