CID 3078038

Brn 4889038

Structural Information

Molecular Formula
C20H12Br3NO2S
SMILES
C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)C(=O)COC4=C(C=C(C=C4Br)Br)Br
InChI
InChI=1S/C20H12Br3NO2S/c21-12-9-13(22)20(14(23)10-12)26-11-19(25)24-15-5-1-3-7-17(15)27-18-8-4-2-6-16(18)24/h1-10H,11H2
InChIKey
USEVHDSTHVJRQX-UHFFFAOYSA-N
Compound name
1-phenothiazin-10-yl-2-(2,4,6-tribromophenoxy)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.8139 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.82118 158.3
[M+Na]+ 589.80312 165.2
[M-H]- 565.80662 165.5
[M+NH4]+ 584.84772 169.3
[M+K]+ 605.77706 152.0
[M+H-H2O]+ 549.81116 174.0
[M+HCOO]- 611.81210 163.3
[M+CH3COO]- 625.82775 168.0
[M+Na-2H]- 587.78857 163.1
[M]+ 566.81335 201.0
[M]- 566.81445 201.0
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.