CID 384444

Nsc674225

Structural Information

Molecular Formula

C₁₉H₁₉NO₄S

SMILES

CN1C2=C(C=C(C=C2)CC(=O)OC)SC3=C1C=C(C=C3)CC(=O)OC

InChI

InChI=1S/C19H19NO4S/c1-20-14-6-4-13(11-19(22)24-3)9-17(14)25-16-7-5-12(8-15(16)20)10-18(21)23-2/h4-9H,10-11H2,1-3H3

InChIKey

MFIZDNSYHGUUBM-UHFFFAOYSA-N

Compound name

methyl 2-[7-(2-methoxy-2-oxoethyl)-10-methylphenothiazin-2-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 357.1035 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	358.110776	181.1
[M+Na]+	380.092718	188.8
[M-H]-	356.096224	184.8
[M+NH4]+	375.137323	195.3
[M+K]+	396.066658	185.0
[M+H-H2O]+	340.100760	173.3
[M+HCOO]-	402.101701	193.1
[M+CH3COO]-	416.117351	214.8
[M+Na-2H]-	378.078166	182.6
[M]+	357.10295142	187.9
[M]-	357.10404858	187.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.