CID 5388865

Nsc639945

Structural Information

Molecular Formula
C16H23N3O3S
SMILES
CC(C)NCC(CO/N=C(/C)\C1=CC2=C(C=C1)SCC(=O)N2)O
InChI
InChI=1S/C16H23N3O3S/c1-10(2)17-7-13(20)8-22-19-11(3)12-4-5-15-14(6-12)18-16(21)9-23-15/h4-6,10,13,17,20H,7-9H2,1-3H3,(H,18,21)/b19-11-
InChIKey
KTAMFJYOMWGDSL-ODLFYWEKSA-N
Compound name
6-[(Z)-N-[2-hydroxy-3-(propan-2-ylamino)propoxy]-C-methylcarbonimidoyl]-4H-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.14603 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.15331 176.4
[M+Na]+ 360.13525 179.0
[M-H]- 336.13875 176.6
[M+NH4]+ 355.17985 188.5
[M+K]+ 376.10919 175.3
[M+H-H2O]+ 320.14329 168.8
[M+HCOO]- 382.14423 187.4
[M+CH3COO]- 396.15988 213.4
[M+Na-2H]- 358.12070 176.3
[M]+ 337.14548 176.0
[M]- 337.14658 176.0
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.