CID 171613

57801-97-5

Structural Information

Molecular Formula
C14H8BrClN4S
SMILES
C1C2=NN=CN2C3=C(C=C(S3)Br)C(=N1)C4=CC=CC=C4Cl
InChI
InChI=1S/C14H8BrClN4S/c15-11-5-9-13(8-3-1-2-4-10(8)16)17-6-12-19-18-7-20(12)14(9)21-11/h1-5,7H,6H2
InChIKey
JTELAICMLYYCCL-UHFFFAOYSA-N
Compound name
4-bromo-7-(2-chlorophenyl)-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

5
References

0
Patents

377.93417 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.94145 167.0
[M+Na]+ 400.92339 185.1
[M-H]- 376.92689 176.5
[M+NH4]+ 395.96799 185.2
[M+K]+ 416.89733 175.2
[M+H-H2O]+ 360.93143 165.9
[M+HCOO]- 422.93237 178.4
[M+CH3COO]- 436.94802 181.5
[M+Na-2H]- 398.90884 171.0
[M]+ 377.93362 188.9
[M]- 377.93472 188.9
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

No patent data available for this compound.