CID 349689

1773-44-0

Structural Information

Molecular Formula
C14H12N4O4
SMILES
CC1=CC=CC=C1C=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O4/c1-10-4-2-3-5-11(10)9-15-16-13-7-6-12(17(19)20)8-14(13)18(21)22/h2-9,16H,1H3
InChIKey
QUIFNJPMGQCNMH-UHFFFAOYSA-N
Compound name
N-[(2-methylphenyl)methylideneamino]-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

300.08585 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09313 165.7
[M+Na]+ 323.07507 170.0
[M-H]- 299.07857 173.4
[M+NH4]+ 318.11967 178.1
[M+K]+ 339.04901 159.1
[M+H-H2O]+ 283.08311 165.5
[M+HCOO]- 345.08405 194.3
[M+CH3COO]- 359.09970 199.6
[M+Na-2H]- 321.06052 174.7
[M]+ 300.08530 162.6
[M]- 300.08640 162.6
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.