CID 168448522

2826271-17-2

Structural Information

Molecular Formula
C14H12Br2NO3PS
SMILES
C1=CC2=C(C=C1Br)SC3=C(N2CCP(=O)(O)O)C=CC(=C3)Br
InChI
InChI=1S/C14H12Br2NO3PS/c15-9-1-3-11-13(7-9)22-14-8-10(16)2-4-12(14)17(11)5-6-21(18,19)20/h1-4,7-8H,5-6H2,(H2,18,19,20)
InChIKey
BHVRNHGXRPILBN-UHFFFAOYSA-N
Compound name
2-(3,7-dibromophenothiazin-10-yl)ethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

462.86423 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.87151 173.9
[M+Na]+ 485.85345 184.1
[M-H]- 461.85695 177.9
[M+NH4]+ 480.89805 188.3
[M+K]+ 501.82739 168.0
[M+H-H2O]+ 445.86149 180.4
[M+HCOO]- 507.86243 183.6
[M+CH3COO]- 521.87808 222.0
[M+Na-2H]- 483.83890 177.4
[M]+ 462.86368 209.2
[M]- 462.86478 209.2
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

patents stripe