CID 3044878

Flubrotizolam

Structural Information

Molecular Formula
C15H10BrFN4S
SMILES
CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4F
InChI
InChI=1S/C15H10BrFN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
InChIKey
VOZDBDBHBXLWCG-UHFFFAOYSA-N
Compound name
4-bromo-7-(2-fluorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

375.97937 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.98665 168.9
[M+Na]+ 398.96859 185.8
[M-H]- 374.97209 177.7
[M+NH4]+ 394.01319 186.3
[M+K]+ 414.94253 176.4
[M+H-H2O]+ 358.97663 167.5
[M+HCOO]- 420.97757 183.1
[M+CH3COO]- 434.99322 182.9
[M+Na-2H]- 396.95404 171.5
[M]+ 375.97882 189.1
[M]- 375.97992 189.1
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