CID 346901

Nsc405263

Structural Information

Molecular Formula
C13H16N4O4
SMILES
C1CCCC(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])CC1
InChI
InChI=1S/C13H16N4O4/c18-16(19)11-7-8-12(13(9-11)17(20)21)15-14-10-5-3-1-2-4-6-10/h7-9,15H,1-6H2
InChIKey
XRCNVUBUAKTTPI-UHFFFAOYSA-N
Compound name
N-(cycloheptylideneamino)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.11716 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.12444 176.7
[M+Na]+ 315.10638 185.3
[M+NH4]+ 310.15098 182.6
[M+K]+ 331.08032 184.8
[M-H]- 291.10988 182.6
[M+Na-2H]- 313.09183 181.2
[M]+ 292.11661 179.1
[M]- 292.11771 179.1
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.