CID 135446898

1-[3,5-diamino-2-(2-hydroxyethoxymethyl)-1,1-dioxo-1,2,6-thiadiazin-4-yl]ethanone

Structural Information

Molecular Formula
C8H14N4O5S
SMILES
C/C(=C\1/C(=NS(=O)(=O)N(C1=N)COCCO)N)/O
InChI
InChI=1S/C8H14N4O5S/c1-5(14)6-7(9)11-18(15,16)12(8(6)10)4-17-3-2-13/h10,13-14H,2-4H2,1H3,(H2,9,11)/b6-5+,10-8?
InChIKey
QASBDFVRJYIPDK-VNDWZNMCSA-N
Compound name
(1E)-1-[5-amino-2-(2-hydroxyethoxymethyl)-3-imino-1,1-dioxo-1,2,6-thiadiazin-4-ylidene]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.06848 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.07576 155.4
[M+Na]+ 301.05770 162.9
[M-H]- 277.06120 153.4
[M+NH4]+ 296.10230 169.0
[M+K]+ 317.03164 159.2
[M+H-H2O]+ 261.06574 149.6
[M+HCOO]- 323.06668 168.3
[M+CH3COO]- 337.08233 195.6
[M+Na-2H]- 299.04315 156.6
[M]+ 278.06793 154.6
[M]- 278.06903 154.6
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

No patent data available for this compound.