CID 135437897

102688-89-1

Structural Information

Molecular Formula

C₁₆H₂₀N₄O₃S

SMILES

CC1(CC2=C(C(=NCCC(=O)O)C1)SC3=NC=NC(=C3N2)OC)C

InChI

InChI=1S/C16H20N4O3S/c1-16(2)6-9(17-5-4-11(21)22)13-10(7-16)20-12-14(23-3)18-8-19-15(12)24-13/h8,20H,4-7H2,1-3H3,(H,21,22)

InChIKey

CPFOQNODPQSMLZ-UHFFFAOYSA-N

Compound name

3-[(4-methoxy-7,7-dimethyl-6,8-dihydro-5H-pyrimido[4,5-b][1,4]benzothiazin-9-ylidene)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 348.1256 Da
Monoisotopic Mass: 2.3
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]+	349.132876	177.9
[M+Na]+	371.114818	185.2
[M-H]-	347.118324	177.0
[M+NH4]+	366.159423	190.7
[M+K]+	387.088758	180.2
[M+H-H2O]+	331.122860	170.0
[M+HCOO]-	393.123801	185.8
[M+CH3COO]-	407.139451	212.2
[M+Na-2H]-	369.100266	181.9
[M]+	348.12505142	179.2
[M]-	348.12614858	179.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.