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 174.0
[M+Na]+ 430.93395 191.4
[M-H]- 406.93745 182.5
[M+NH4]+ 425.97855 190.5
[M+K]+ 446.90789 181.5
[M+H-H2O]+ 390.94199 173.0
[M+HCOO]- 452.94293 183.8
[M+CH3COO]- 466.95858 187.5
[M+Na-2H]- 428.91940 176.8
[M]+ 407.94418 196.1
[M]- 407.94528 196.1
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.