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 169.3
[M+Na]+ 315.10638 169.3
[M-H]- 291.10988 176.8
[M+NH4]+ 310.15098 180.8
[M+K]+ 331.08032 165.2
[M+H-H2O]+ 275.11442 169.2
[M+HCOO]- 337.11536 193.1
[M+CH3COO]- 351.13101 197.5
[M+Na-2H]- 313.09183 175.6
[M]+ 292.11661 158.9
[M]- 292.11771 158.9
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.