CID 135408091

102688-90-4

Structural Information

Molecular Formula

C₁₇H₂₂N₄O₃S

SMILES

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

InChI

InChI=1S/C17H22N4O3S/c1-17(2)7-10(18-6-4-5-12(22)23)14-11(8-17)21-13-15(24-3)19-9-20-16(13)25-14/h9,21H,4-8H2,1-3H3,(H,22,23)

InChIKey

JMDAIHJEGLKYGD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 362.14127 Da
Monoisotopic Mass: 2.6
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]+	363.148546	182.0
[M+Na]+	385.130488	188.8
[M-H]-	361.133994	180.9
[M+NH4]+	380.175093	194.2
[M+K]+	401.104428	183.6
[M+H-H2O]+	345.138530	173.9
[M+HCOO]-	407.139471	189.5
[M+CH3COO]-	421.155121	215.1
[M+Na-2H]-	383.115936	185.5
[M]+	362.14072142	183.6
[M]-	362.14181858	183.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.