CID 3078035

Brn 4887446

Structural Information

Molecular Formula
C20H14N2O4S
SMILES
C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)C(=O)COC4=CC=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H14N2O4S/c23-20(13-26-15-7-5-6-14(12-15)22(24)25)21-16-8-1-3-10-18(16)27-19-11-4-2-9-17(19)21/h1-12H,13H2
InChIKey
AATLZPBHDMAZLG-UHFFFAOYSA-N
Compound name
2-(3-nitrophenoxy)-1-phenothiazin-10-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0674 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.074676 182.8
[M+Na]+ 401.056618 188.0
[M-H]- 377.060124 189.1
[M+NH4]+ 396.101223 193.8
[M+K]+ 417.030558 178.7
[M+H-H2O]+ 361.064660 177.4
[M+HCOO]- 423.065601 197.0
[M+CH3COO]- 437.081251 210.7
[M+Na-2H]- 399.042066 189.6
[M]+ 378.06685142 183.2
[M]- 378.06794858 183.2
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.