CID 3044877

6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 2-bromo-4-(2-bromophenyl)-9-methyl-

Structural Information

Molecular Formula
C15H10Br2N4S
SMILES
CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Br
InChI
InChI=1S/C15H10Br2N4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)16)10-6-12(17)22-15(10)21(8)13/h2-6H,7H2,1H3
InChIKey
IDNISMFGEJLNFN-UHFFFAOYSA-N
Compound name
4-bromo-7-(2-bromophenyl)-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

0
References

2
Patents

435.8993 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.90658 156.0
[M+Na]+ 458.88852 171.0
[M-H]- 434.89202 166.0
[M+NH4]+ 453.93312 172.3
[M+K]+ 474.86246 159.4
[M+H-H2O]+ 418.89656 164.5
[M+HCOO]- 480.89750 167.8
[M+CH3COO]- 494.91315 170.0
[M+Na-2H]- 456.87397 160.7
[M]+ 435.89875 190.9
[M]- 435.89985 190.9
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