CID 3565041

477333-63-4

Structural Information

Molecular Formula
C20H13Cl2FN2OS
SMILES
C1C2C3=C(C(=CC(=C3)Cl)Cl)OC(N2N=C1C4=CC=C(C=C4)F)C5=CC=CS5
InChI
InChI=1S/C20H13Cl2FN2OS/c21-12-8-14-17-10-16(11-3-5-13(23)6-4-11)24-25(17)20(18-2-1-7-27-18)26-19(14)15(22)9-12/h1-9,17,20H,10H2
InChIKey
IUMXMODYAXVCHJ-UHFFFAOYSA-N
Compound name
7,9-dichloro-2-(4-fluorophenyl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.01096 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.01824 195.5
[M+Na]+ 441.00018 208.7
[M-H]- 417.00368 204.3
[M+NH4]+ 436.04478 210.1
[M+K]+ 456.97412 201.5
[M+H-H2O]+ 401.00822 187.9
[M+HCOO]- 463.00916 198.9
[M+CH3COO]- 477.02481 205.9
[M+Na-2H]- 438.98563 191.9
[M]+ 418.01041 201.2
[M]- 418.01151 201.2
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

No patent data available for this compound.