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]+ 322.029916 164.7
[M+Na]+ 344.011858 174.4
[M-H]- 320.015364 166.4
[M+NH4]+ 339.056463 180.3
[M+K]+ 359.985798 167.8
[M+H-H2O]+ 304.019900 159.5
[M+HCOO]- 366.020841 171.5
[M+CH3COO]- 380.036491 175.2
[M+Na-2H]- 341.997306 168.3
[M]+ 321.02209142 169.0
[M]- 321.02318858 169.0
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.