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

literature stripe

Patent stripe

patents stripe