CID 53476470

1-(2-(dimethylamino)-4-(trifluoromethyl)benzyl)-3-(3,4-dihydro-3-oxo-2h-benzo[b][1,4]oxazin-8-yl)urea

Structural Information

Molecular Formula
C19H19F3N4O3
SMILES
CN(C)C1=C(C=CC(=C1)C(F)(F)F)CNC(=O)NC2=CC=CC3=C2OCC(=O)N3
InChI
InChI=1S/C19H19F3N4O3/c1-26(2)15-8-12(19(20,21)22)7-6-11(15)9-23-18(28)25-14-5-3-4-13-17(14)29-10-16(27)24-13/h3-8H,9-10H2,1-2H3,(H,24,27)(H2,23,25,28)
InChIKey
NEPJFAHBBJEELA-UHFFFAOYSA-N
Compound name
1-[[2-(dimethylamino)-4-(trifluoromethyl)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-8-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

408.14093 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14821 194.8
[M+Na]+ 431.13015 200.2
[M-H]- 407.13365 197.5
[M+NH4]+ 426.17475 202.7
[M+K]+ 447.10409 196.9
[M+H-H2O]+ 391.13819 182.7
[M+HCOO]- 453.13913 209.2
[M+CH3COO]- 467.15478 231.6
[M+Na-2H]- 429.11560 197.8
[M]+ 408.14038 189.9
[M]- 408.14148 189.9
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