CID 11983295

509093-47-4

Structural Information

Molecular Formula
C20H21N5O4
SMILES
C1COCCN1CCN2C3=CC=CC=C3N=C2NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H21N5O4/c26-19(15-4-3-5-16(14-15)25(27)28)22-20-21-17-6-1-2-7-18(17)24(20)9-8-23-10-12-29-13-11-23/h1-7,14H,8-13H2,(H,21,22,26)
InChIKey
QTCFYQHZJIIHBS-UHFFFAOYSA-N
Compound name
N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

158
Patents

395.15936 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.166636 189.3
[M+Na]+ 418.148578 192.6
[M-H]- 394.152084 196.3
[M+NH4]+ 413.193183 195.4
[M+K]+ 434.122518 184.7
[M+H-H2O]+ 378.156620 181.9
[M+HCOO]- 440.157561 206.9
[M+CH3COO]- 454.173211 216.1
[M+Na-2H]- 416.134026 195.3
[M]+ 395.15881142 186.7
[M]- 395.15990858 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe