CID 56655833

Tak-653

Structural Information

Molecular Formula
C19H23N3O3S
SMILES
CC1=CN2CCS(=O)(=O)N=C2C(=N1)C3=CC=C(C=C3)OC4CCCCC4
InChI
InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3
InChIKey
PXJBHEHFVQVDDS-UHFFFAOYSA-N
Compound name
9-(4-cyclohexyloxyphenyl)-7-methyl-3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

373.14603 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15331 185.4
[M+Na]+ 396.13525 199.7
[M+NH4]+ 391.17985 194.3
[M+K]+ 412.10919 188.1
[M-H]- 372.13875 190.2
[M+Na-2H]- 394.12070 194.2
[M]+ 373.14548 189.5
[M]- 373.14658 189.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe