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 164.7
[M+Na]+ 344.01186 174.4
[M-H]- 320.01536 166.4
[M+NH4]+ 339.05646 180.3
[M+K]+ 359.98580 167.8
[M+H-H2O]+ 304.01990 159.5
[M+HCOO]- 366.02084 171.5
[M+CH3COO]- 380.03649 175.2
[M+Na-2H]- 341.99731 168.3
[M]+ 321.02209 169.0
[M]- 321.02319 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.