CID 3563

Haloxazolam

Structural Information

Molecular Formula
C17H14BrFN2O2
SMILES
C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Br)C4=CC=CC=C4F
InChI
InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
InChIKey
XDKCGKQHVBOOHC-UHFFFAOYSA-N
Compound name
10-bromo-11b-(2-fluorophenyl)-2,3,5,7-tetrahydro-[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

8
References

2644
Patents

376.02228 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.029556 179.0
[M+Na]+ 399.011498 190.0
[M-H]- 375.015004 186.7
[M+NH4]+ 394.056103 195.1
[M+K]+ 414.985438 181.1
[M+H-H2O]+ 359.019540 177.1
[M+HCOO]- 421.020481 190.9
[M+CH3COO]- 435.036131 190.3
[M+Na-2H]- 396.996946 183.1
[M]+ 376.02173142 191.2
[M]- 376.02282858 191.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe