CID 173861

We 964

Structural Information

Molecular Formula
C15H10BrClN4OS
SMILES
C1C2=NN=C(N2C3=C(C=C(S3)Br)C(=N1)C4=CC=CC=C4Cl)CO
InChI
InChI=1S/C15H10BrClN4OS/c16-11-5-9-14(8-3-1-2-4-10(8)17)18-6-12-19-20-13(7-22)21(12)15(9)23-11/h1-5,22H,6-7H2
InChIKey
SCENUYIFDLIXIB-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-pentaen-13-yl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

407.94473 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.95201 175.4
[M+Na]+ 430.93395 180.6
[M+NH4]+ 425.97855 179.6
[M+K]+ 446.90789 181.1
[M-H]- 406.93745 176.3
[M+Na-2H]- 428.91940 178.2
[M]+ 407.94418 176.1
[M]- 407.94528 176.1
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

No patent data available for this compound.