CID 3785335

Nsc668293

Structural Information

Molecular Formula
C12H4Br2Cl2N2O2S
SMILES
C1=CC(=C(C2=C1SC3=C(C=C(C(=C3N2)[N+](=O)[O-])Br)Br)Cl)Cl
InChI
InChI=1S/C12H4Br2Cl2N2O2S/c13-4-3-5(14)12-10(11(4)18(19)20)17-9-7(21-12)2-1-6(15)8(9)16/h1-3,17H
InChIKey
RDHDWQQGGAXHCH-UHFFFAOYSA-N
Compound name
2,4-dibromo-8,9-dichloro-1-nitro-10H-phenothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.77374 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.78102 159.1
[M+Na]+ 490.76296 171.6
[M-H]- 466.76646 165.1
[M+NH4]+ 485.80756 174.4
[M+K]+ 506.73690 150.8
[M+H-H2O]+ 450.77100 171.9
[M+HCOO]- 512.77194 160.8
[M+CH3COO]- 526.78759 218.4
[M+Na-2H]- 488.74841 166.1
[M]+ 467.77319 195.3
[M]- 467.77429 195.3
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.