CID 459011

63185-29-5

Structural Information

Molecular Formula
C18H12N2O3S
SMILES
C1=CC=C(C=C1)N2C3=C(C=C(C=C3)[N+](=O)[O-])S(=O)C4=CC=CC=C42
InChI
InChI=1S/C18H12N2O3S/c21-20(22)14-10-11-16-18(12-14)24(23)17-9-5-4-8-15(17)19(16)13-6-2-1-3-7-13/h1-12H
InChIKey
CRVCEGVCAVYBFH-UHFFFAOYSA-N
Compound name
3-nitro-10-phenylphenothiazine 5-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.05685 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.06413 171.6
[M+Na]+ 359.04607 179.4
[M-H]- 335.04957 178.7
[M+NH4]+ 354.09067 185.0
[M+K]+ 375.02001 169.2
[M+H-H2O]+ 319.05411 166.9
[M+HCOO]- 381.05505 187.4
[M+CH3COO]- 395.07070 203.9
[M+Na-2H]- 357.03152 179.4
[M]+ 336.05630 171.3
[M]- 336.05740 171.3
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

No patent data available for this compound.