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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14855 184.0
[M+Na]+ 385.13049 194.3
[M+NH4]+ 380.17509 191.2
[M+K]+ 401.10443 184.7
[M-H]- 361.13399 184.2
[M+Na-2H]- 383.11594 187.2
[M]+ 362.14072 185.8
[M]- 362.14182 185.8
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.