CID 3887326

Brn 0055649

Structural Information

Molecular Formula
C14H11N5O5
SMILES
CC1=NC2=C(C(=C(C=C2N1)[N+](=O)[O-])NC3=CC=C(C=C3)O)[N+](=O)[O-]
InChI
InChI=1S/C14H11N5O5/c1-7-15-10-6-11(18(21)22)13(14(19(23)24)12(10)16-7)17-8-2-4-9(20)5-3-8/h2-6,17,20H,1H3,(H,15,16)
InChIKey
ZDDHJRSLKULRKR-UHFFFAOYSA-N
Compound name
4-[(2-methyl-4,6-dinitro-1H-benzimidazol-5-yl)amino]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.07602 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08330 167.3
[M+Na]+ 352.06524 173.4
[M-H]- 328.06874 171.3
[M+NH4]+ 347.10984 177.3
[M+K]+ 368.03918 160.5
[M+H-H2O]+ 312.07328 167.3
[M+HCOO]- 374.07422 189.9
[M+CH3COO]- 388.08987 195.9
[M+Na-2H]- 350.05069 177.6
[M]+ 329.07547 163.9
[M]- 329.07657 163.9
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.