CID 3436339

303059-70-3

Structural Information

Molecular Formula
C21H16Cl2N2O2S
SMILES
COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C(=CC(=C4)Cl)Cl)OC3C5=CC=CS5
InChI
InChI=1S/C21H16Cl2N2O2S/c1-26-14-6-4-12(5-7-14)17-11-18-15-9-13(22)10-16(23)20(15)27-21(25(18)24-17)19-3-2-8-28-19/h2-10,18,21H,11H2,1H3
InChIKey
ZJYRRBQMBRDXAG-UHFFFAOYSA-N
Compound name
7,9-dichloro-2-(4-methoxyphenyl)-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

430.03094 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.03822 200.5
[M+Na]+ 453.02016 212.9
[M-H]- 429.02366 210.6
[M+NH4]+ 448.06476 214.6
[M+K]+ 468.99410 206.7
[M+H-H2O]+ 413.02820 193.7
[M+HCOO]- 475.02914 204.8
[M+CH3COO]- 489.04479 210.9
[M+Na-2H]- 451.00561 197.3
[M]+ 430.03039 208.7
[M]- 430.03149 208.7
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

No patent data available for this compound.