CID 80979

6486-67-5

Structural Information

Molecular Formula
C18H11ClN2O2S
SMILES
C1=CC=C(C=C1)NC2=C(C(=O)C3=C(C2=O)SC4=CC=CC=C4N3)Cl
InChI
InChI=1S/C18H11ClN2O2S/c19-13-14(20-10-6-2-1-3-7-10)17(23)18-15(16(13)22)21-11-8-4-5-9-12(11)24-18/h1-9,20-21H
InChIKey
DWKLDMUHZDDXTN-UHFFFAOYSA-N
Compound name
3-anilino-2-chloro-10H-phenothiazine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.02298 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.030256 174.3
[M+Na]+ 377.012198 187.4
[M-H]- 353.015704 181.3
[M+NH4]+ 372.056803 188.9
[M+K]+ 392.986138 178.4
[M+H-H2O]+ 337.020240 167.0
[M+HCOO]- 399.021181 187.6
[M+CH3COO]- 413.036831 186.0
[M+Na-2H]- 374.997646 181.6
[M]+ 354.02243142 179.9
[M]- 354.02352858 179.9
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.