CID 218581

40845-26-9

Structural Information

Molecular Formula
C15H12ClNO3S
SMILES
C1=CC2=C(C=C1O)SC3=C(N2CCC(=O)O)C=C(C=C3)Cl
InChI
InChI=1S/C15H12ClNO3S/c16-9-1-4-13-12(7-9)17(6-5-15(19)20)11-3-2-10(18)8-14(11)21-13/h1-4,7-8,18H,5-6H2,(H,19,20)
InChIKey
WBNPMYJLGASBPI-UHFFFAOYSA-N
Compound name
3-(2-chloro-7-hydroxyphenothiazin-10-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.02264 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.02992 167.4
[M+Na]+ 344.01186 181.9
[M+NH4]+ 339.05646 176.2
[M+K]+ 359.98580 172.5
[M-H]- 320.01536 169.5
[M+Na-2H]- 341.99731 172.1
[M]+ 321.02209 170.9
[M]- 321.02319 170.9
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.