CID 475127

5-amino-2-(benzyloxymethyl)-1,1-dioxo-1,2,6-thiadiazine-4-carbonitrile

Structural Information

Molecular Formula
C12H12N4O3S
SMILES
C1=CC=C(C=C1)COCN2C=C(C(=NS2(=O)=O)N)C#N
InChI
InChI=1S/C12H12N4O3S/c13-6-11-7-16(20(17,18)15-12(11)14)9-19-8-10-4-2-1-3-5-10/h1-5,7H,8-9H2,(H2,14,15)
InChIKey
NIGLWKDUXIXLNB-UHFFFAOYSA-N
Compound name
5-amino-1,1-dioxo-2-(phenylmethoxymethyl)-1,2,6-thiadiazine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.06302 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.07030 166.0
[M+Na]+ 315.05224 177.1
[M-H]- 291.05574 169.1
[M+NH4]+ 310.09684 178.9
[M+K]+ 331.02618 172.2
[M+H-H2O]+ 275.06028 151.4
[M+HCOO]- 337.06122 179.5
[M+CH3COO]- 351.07687 209.2
[M+Na-2H]- 313.03769 169.3
[M]+ 292.06247 163.0
[M]- 292.06357 163.0
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.