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 182.0
[M+Na]+ 385.13049 188.8
[M-H]- 361.13399 180.9
[M+NH4]+ 380.17509 194.2
[M+K]+ 401.10443 183.6
[M+H-H2O]+ 345.13853 173.9
[M+HCOO]- 407.13947 189.5
[M+CH3COO]- 421.15512 215.1
[M+Na-2H]- 383.11594 185.5
[M]+ 362.14072 183.6
[M]- 362.14182 183.6
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.