CID 3068975

Benzimidazole, 6-chloro-2-((p-nitrophenoxy)methyl)-1-((2-pyridylamino)methyl)-

Structural Information

Molecular Formula
C20H16ClN5O3
SMILES
C1=CC=NC(=C1)NCN2C3=C(C=CC(=C3)Cl)N=C2COC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H16ClN5O3/c21-14-4-9-17-18(11-14)25(13-23-19-3-1-2-10-22-19)20(24-17)12-29-16-7-5-15(6-8-16)26(27)28/h1-11H,12-13H2,(H,22,23)
InChIKey
DLLQPMOPOGNDQT-UHFFFAOYSA-N
Compound name
N-[[6-chloro-2-[(4-nitrophenoxy)methyl]benzimidazol-1-yl]methyl]pyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.09418 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.10146 192.7
[M+Na]+ 432.08340 200.1
[M-H]- 408.08690 199.7
[M+NH4]+ 427.12800 200.8
[M+K]+ 448.05734 189.1
[M+H-H2O]+ 392.09144 185.3
[M+HCOO]- 454.09238 211.0
[M+CH3COO]- 468.10803 218.0
[M+Na-2H]- 430.06885 200.5
[M]+ 409.09363 196.2
[M]- 409.09473 196.2
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.