CID 6365092

2-[(5-amino-3-methyl-1,1-dioxo-6-phenyl-1$l^{6}-thia-2,6$l^{5}-diazacyclohexa-3,5-dien-2-yl)methoxy]ethyl acetate

Structural Information

Molecular Formula
C15H20N3O5S
SMILES
CC1=CC(=[N+](S(=O)(=O)N1COCCOC(=O)C)C2=CC=CC=C2)N
InChI
InChI=1S/C15H19N3O5S/c1-12-10-15(16)18(14-6-4-3-5-7-14)24(20,21)17(12)11-22-8-9-23-13(2)19/h3-7,10,16H,8-9,11H2,1-2H3/p+1
InChIKey
RTWKPFIKLWJGFT-UHFFFAOYSA-O
Compound name
2-[(5-amino-3-methyl-1,1-dioxo-6-phenyl-1,2,6-thiadiazin-6-ium-2-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.11237 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11965 177.3
[M+Na]+ 377.10159 185.3
[M-H]- 353.10509 181.5
[M+NH4]+ 372.14619 189.1
[M+K]+ 393.07553 176.1
[M+H-H2O]+ 337.10963 171.5
[M+HCOO]- 399.11057 192.5
[M+CH3COO]- 413.12622 204.0
[M+Na-2H]- 375.08704 181.5
[M]+ 354.11182 181.2
[M]- 354.11292 181.2
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.