CID 346901

3349-73-3

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]+ 293.124436 169.3
[M+Na]+ 315.106378 169.3
[M-H]- 291.109884 176.8
[M+NH4]+ 310.150983 180.8
[M+K]+ 331.080318 165.2
[M+H-H2O]+ 275.114420 169.2
[M+HCOO]- 337.115361 193.1
[M+CH3COO]- 351.131011 197.5
[M+Na-2H]- 313.091826 175.6
[M]+ 292.11661142 158.9
[M]- 292.11770858 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.