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
7
Annotation Hits

199
References

10501
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

literature stripe

Patent stripe

patents stripe