CID 212326

Brn 0574785

Structural Information

Molecular Formula
C18H16BrClN2O2
SMILES
CC1CN2CC(=O)NC3=C(C2(O1)C4=CC=CC=C4Cl)C=C(C=C3)Br
InChI
InChI=1S/C18H16BrClN2O2/c1-11-9-22-10-17(23)21-16-7-6-12(19)8-14(16)18(22,24-11)13-4-2-3-5-15(13)20/h2-8,11H,9-10H2,1H3,(H,21,23)
InChIKey
JVJXUSZFWQUMBZ-UHFFFAOYSA-N
Compound name
10-bromo-11b-(2-chlorophenyl)-2-methyl-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.00836 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.01564 185.7
[M+Na]+ 428.99758 198.6
[M-H]- 405.00108 194.4
[M+NH4]+ 424.04218 202.0
[M+K]+ 444.97152 188.7
[M+H-H2O]+ 389.00562 184.3
[M+HCOO]- 451.00656 194.1
[M+CH3COO]- 465.02221 197.2
[M+Na-2H]- 426.98303 189.1
[M]+ 406.00781 201.2
[M]- 406.00891 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

patents stripe