CID 3078037

Brn 4885844

Structural Information

Molecular Formula
C20H13Br2NO2S
SMILES
C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)C(=O)COC4=C(C=C(C=C4)Br)Br
InChI
InChI=1S/C20H13Br2NO2S/c21-13-9-10-17(14(22)11-13)25-12-20(24)23-15-5-1-3-7-18(15)26-19-8-4-2-6-16(19)23/h1-11H,12H2
InChIKey
ASAZVFQWHRPLOJ-UHFFFAOYSA-N
Compound name
2-(2,4-dibromophenoxy)-1-phenothiazin-10-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.90338 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.91066 169.9
[M+Na]+ 511.89260 179.8
[M-H]- 487.89610 178.9
[M+NH4]+ 506.93720 183.9
[M+K]+ 527.86654 165.0
[M+H-H2O]+ 471.90064 177.9
[M+HCOO]- 533.90158 178.4
[M+CH3COO]- 547.91723 181.6
[M+Na-2H]- 509.87805 175.9
[M]+ 488.90283 206.1
[M]- 488.90393 206.1
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

No patent data available for this compound.