CID 9578374

5321-78-8

Structural Information

Molecular Formula
C8H7BrN4O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N/N=C/CBr
InChI
InChI=1S/C8H7BrN4O4/c9-3-4-10-11-7-2-1-6(12(14)15)5-8(7)13(16)17/h1-2,4-5,11H,3H2/b10-4+
InChIKey
LSVYYDFLTYWRTA-ONNFQVAWSA-N
Compound name
N-[(E)-2-bromoethylideneamino]-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.96506 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.97234 157.0
[M+Na]+ 324.95428 165.0
[M-H]- 300.95778 163.9
[M+NH4]+ 319.99888 173.2
[M+K]+ 340.92822 146.8
[M+H-H2O]+ 284.96232 161.9
[M+HCOO]- 346.96326 183.2
[M+CH3COO]- 360.97891 194.5
[M+Na-2H]- 322.93973 167.1
[M]+ 301.96451 172.9
[M]- 301.96561 172.9
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.