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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13288 179.8
[M+Na]+ 371.11482 190.3
[M+NH4]+ 366.15942 187.2
[M+K]+ 387.08876 180.9
[M-H]- 347.11832 180.0
[M+Na-2H]- 369.10027 183.3
[M]+ 348.12505 181.7
[M]- 348.12615 181.7
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.