CID 53386424

Schembl2481907

Structural Information

Molecular Formula
C20H21ClN4O3
SMILES
C1CCN(C1)C2=C(C=CC(=C2)Cl)CNC(=O)NC3=CC=CC4=C3OCC(=O)N4
InChI
InChI=1S/C20H21ClN4O3/c21-14-7-6-13(17(10-14)25-8-1-2-9-25)11-22-20(27)24-16-5-3-4-15-19(16)28-12-18(26)23-15/h3-7,10H,1-2,8-9,11-12H2,(H,23,26)(H2,22,24,27)
InChIKey
IMKHWDHGNGTOSD-UHFFFAOYSA-N
Compound name
1-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

400.13022 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.13750 193.6
[M+Na]+ 423.11944 198.4
[M-H]- 399.12294 200.0
[M+NH4]+ 418.16404 202.3
[M+K]+ 439.09338 192.5
[M+H-H2O]+ 383.12748 183.8
[M+HCOO]- 445.12842 204.3
[M+CH3COO]- 459.14407 201.1
[M+Na-2H]- 421.10489 194.2
[M]+ 400.12967 190.7
[M]- 400.13077 190.7
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

patents stripe