CID 156504299

3-(3,4-difluorophenyl)-1-methyl-1-(5-oxo-1,2,4,6,7,8,9,10-octahydropyrano[3,4-c]quinolin-10-yl)urea

Structural Information

Molecular Formula
C20H21F2N3O3
SMILES
CN(C1CCCC2=C1C3=C(COCC3)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)F
InChI
InChI=1S/C20H21F2N3O3/c1-25(20(27)23-11-5-6-14(21)15(22)9-11)17-4-2-3-16-18(17)12-7-8-28-10-13(12)19(26)24-16/h5-6,9,17H,2-4,7-8,10H2,1H3,(H,23,27)(H,24,26)
InChIKey
WOHNJNAZLQERDE-UHFFFAOYSA-N
Compound name
3-(3,4-difluorophenyl)-1-methyl-1-(5-oxo-1,2,4,6,7,8,9,10-octahydropyrano[3,4-c]quinolin-10-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

389.1551 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.16238 189.8
[M+Na]+ 412.14432 195.2
[M-H]- 388.14782 194.0
[M+NH4]+ 407.18892 199.5
[M+K]+ 428.11826 191.2
[M+H-H2O]+ 372.15236 178.0
[M+HCOO]- 434.15330 202.1
[M+CH3COO]- 448.16895 197.4
[M+Na-2H]- 410.12977 191.5
[M]+ 389.15455 183.9
[M]- 389.15565 183.9
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