CID 5746275

Brn 0943253

Structural Information

Molecular Formula
C16H13N5O5
SMILES
CC1=NC2=C(C(=C(C=C2N1)[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C16H13N5O5/c1-8(22)10-3-5-11(6-4-10)19-15-13(20(23)24)7-12-14(16(15)21(25)26)18-9(2)17-12/h3-7,19H,1-2H3,(H,17,18)
InChIKey
CRLUVZVSASPIQU-UHFFFAOYSA-N
Compound name
1-[4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.09167 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.09895 176.8
[M+Na]+ 378.08089 182.4
[M-H]- 354.08439 181.8
[M+NH4]+ 373.12549 186.2
[M+K]+ 394.05483 169.9
[M+H-H2O]+ 338.08893 176.4
[M+HCOO]- 400.08987 199.3
[M+CH3COO]- 414.10552 203.9
[M+Na-2H]- 376.06634 185.2
[M]+ 355.09112 174.3
[M]- 355.09222 174.3
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.