CID 5746278

Brn 0941197

Structural Information

Molecular Formula
C15H11N5O5
SMILES
CC(=O)C1=CC=C(C=C1)NC2=C(C=C3C(=C2[N+](=O)[O-])N=CN3)[N+](=O)[O-]
InChI
InChI=1S/C15H11N5O5/c1-8(21)9-2-4-10(5-3-9)18-14-12(19(22)23)6-11-13(17-7-16-11)15(14)20(24)25/h2-7,18H,1H3,(H,16,17)
InChIKey
DFDZILSRVMJMOY-UHFFFAOYSA-N
Compound name
1-[4-[(4,6-dinitro-1H-benzimidazol-5-yl)amino]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.07602 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.08330 171.4
[M+Na]+ 364.06524 176.6
[M-H]- 340.06874 176.2
[M+NH4]+ 359.10984 181.1
[M+K]+ 380.03918 164.3
[M+H-H2O]+ 324.07328 171.0
[M+HCOO]- 386.07422 194.3
[M+CH3COO]- 400.08987 199.8
[M+Na-2H]- 362.05069 181.0
[M]+ 341.07547 168.2
[M]- 341.07657 168.2
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.