CID 177906

Nibentan

Structural Information

Molecular Formula
C22H29N3O3
SMILES
CCN(CC)CCCCC(C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C22H29N3O3/c1-3-24(4-2)17-9-8-12-21(18-10-6-5-7-11-18)23-22(26)19-13-15-20(16-14-19)25(27)28/h5-7,10-11,13-16,21H,3-4,8-9,12,17H2,1-2H3,(H,23,26)
InChIKey
YRFYIORBFFGPPZ-UHFFFAOYSA-N
Compound name
N-[5-(diethylamino)-1-phenylpentyl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

35
Patents

383.2209 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.22818 196.1
[M+Na]+ 406.21012 196.3
[M-H]- 382.21362 202.3
[M+NH4]+ 401.25472 205.9
[M+K]+ 422.18406 189.4
[M+H-H2O]+ 366.21816 190.4
[M+HCOO]- 428.21910 219.5
[M+CH3COO]- 442.23475 223.5
[M+Na-2H]- 404.19557 197.8
[M]+ 383.22035 196.0
[M]- 383.22145 196.0
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