CID 2451

Brotizolam

Structural Information

Molecular Formula
C15H10BrClN4S
SMILES
CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C15H10BrClN4S/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
UMSGKTJDUHERQW-UHFFFAOYSA-N
Compound name
4-bromo-7-(2-chlorophenyl)-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
6
Annotation Hits

199
References

10364
Patents

391.9498 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.95708 171.7
[M+Na]+ 414.93902 190.0
[M-H]- 390.94252 181.3
[M+NH4]+ 409.98362 189.5
[M+K]+ 430.91296 179.9
[M+H-H2O]+ 374.94706 170.5
[M+HCOO]- 436.94800 182.7
[M+CH3COO]- 450.96365 186.0
[M+Na-2H]- 412.92447 174.5
[M]+ 391.94925 194.1
[M]- 391.95035 194.1
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.