CID 345111

1-(3,7-dinitro-5-oxophenothiazin-10-yl)ethanone

Structural Information

Molecular Formula
C14H9N3O6S
SMILES
CC(=O)N1C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)C3=C1C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O6S/c1-8(18)15-11-4-2-9(16(19)20)6-13(11)24(23)14-7-10(17(21)22)3-5-12(14)15/h2-7H,1H3
InChIKey
KWIAGMYEKAWXLG-UHFFFAOYSA-N
Compound name
1-(3,7-dinitro-5-oxophenothiazin-10-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

347.0212 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.02848 170.7
[M+Na]+ 370.01042 176.3
[M-H]- 346.01392 174.6
[M+NH4]+ 365.05502 182.2
[M+K]+ 385.98436 164.5
[M+H-H2O]+ 330.01846 171.5
[M+HCOO]- 392.01940 185.6
[M+CH3COO]- 406.03505 200.1
[M+Na-2H]- 367.99587 179.0
[M]+ 347.02065 169.6
[M]- 347.02175 169.6
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.