CID 11558736

2-[(7-methyl-1,1,3-trioxo-pyrazolo[4,3-e][1,2,4]thiadiazin-4-yl)methyl]benzonitrile

Structural Information

Molecular Formula
C13H11N5O3S
SMILES
CN1C2=C(C=N1)N(C(=O)NS2(=O)=O)CC3=CC=CC=C3C#N
InChI
InChI=1S/C13H11N5O3S/c1-17-12-11(7-15-17)18(13(19)16-22(12,20)21)8-10-5-3-2-4-9(10)6-14/h2-5,7H,8H2,1H3,(H,16,19)
InChIKey
TWYRJVCFBSXSAA-UHFFFAOYSA-N
Compound name
2-[(7-methyl-1,1,3-trioxopyrazolo[4,3-e][1,2,4]thiadiazin-4-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.05826 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.06554 171.5
[M+Na]+ 340.04748 184.9
[M-H]- 316.05098 172.3
[M+NH4]+ 335.09208 183.7
[M+K]+ 356.02142 177.9
[M+H-H2O]+ 300.05552 157.0
[M+HCOO]- 362.05646 180.1
[M+CH3COO]- 376.07211 180.4
[M+Na-2H]- 338.03293 172.6
[M]+ 317.05771 168.4
[M]- 317.05881 168.4
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.