CID 2729257

N-(furan-2-ylmethyl)-2,4-dinitroaniline

Structural Information

Molecular Formula
C11H9N3O5
SMILES
C1=COC(=C1)CNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H9N3O5/c15-13(16)8-3-4-10(11(6-8)14(17)18)12-7-9-2-1-5-19-9/h1-6,12H,7H2
InChIKey
NKLASLDFYQQMKJ-UHFFFAOYSA-N
Compound name
N-(furan-2-ylmethyl)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

263.05423 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.061506 156.9
[M+Na]+ 286.043448 161.6
[M-H]- 262.046954 164.3
[M+NH4]+ 281.088053 170.8
[M+K]+ 302.017388 152.3
[M+H-H2O]+ 246.051490 158.1
[M+HCOO]- 308.052431 184.0
[M+CH3COO]- 322.068081 186.2
[M+Na-2H]- 284.028896 166.4
[M]+ 263.05368142 154.6
[M]- 263.05477858 154.6
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

No patent data available for this compound.