CID 374045

Nsc651241

Structural Information

Molecular Formula
C23H19N5O3
SMILES
C1C(ON=C1C2=CC=C(C=C2)NCC3=NC4=CC=CC=C4N3)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C23H19N5O3/c29-28(30)18-11-7-16(8-12-18)22-13-21(27-31-22)15-5-9-17(10-6-15)24-14-23-25-19-3-1-2-4-20(19)26-23/h1-12,22,24H,13-14H2,(H,25,26)
InChIKey
ZLRDWSSRHRPHAJ-UHFFFAOYSA-N
Compound name
N-(1H-benzimidazol-2-ylmethyl)-4-[5-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-3-yl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.1488 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.15608 191.5
[M+Na]+ 436.13802 196.7
[M-H]- 412.14152 201.8
[M+NH4]+ 431.18262 198.1
[M+K]+ 452.11196 186.7
[M+H-H2O]+ 396.14606 184.5
[M+HCOO]- 458.14700 211.9
[M+CH3COO]- 472.16265 217.8
[M+Na-2H]- 434.12347 197.1
[M]+ 413.14825 189.8
[M]- 413.14935 189.8
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.