CID 3050291

66146-56-3

Structural Information

Molecular Formula
C16H15NO3S
SMILES
CC(C1=CC2=C(C=C1)SC3=C(N2C)C=CC(=C3)O)C(=O)O
InChI
InChI=1S/C16H15NO3S/c1-9(16(19)20)10-3-6-14-13(7-10)17(2)12-5-4-11(18)8-15(12)21-14/h3-9,18H,1-2H3,(H,19,20)
InChIKey
QXTZRBBVCGYBDE-UHFFFAOYSA-N
Compound name
2-(7-hydroxy-10-methylphenothiazin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.07727 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08455 164.7
[M+Na]+ 324.06649 172.7
[M-H]- 300.06999 166.1
[M+NH4]+ 319.11109 179.9
[M+K]+ 340.04043 167.8
[M+H-H2O]+ 284.07453 158.4
[M+HCOO]- 346.07547 174.3
[M+CH3COO]- 360.09112 174.8
[M+Na-2H]- 322.05194 166.8
[M]+ 301.07672 166.5
[M]- 301.07782 166.5
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.