CID 462247

Men 10704

Structural Information

Molecular Formula
C13H14N4O2S
SMILES
CCN1C2=C(C=CC=N2)N(S(=O)(=O)C3=C1N=CC=C3)C
InChI
InChI=1S/C13H14N4O2S/c1-3-17-12-10(6-4-8-14-12)16(2)20(18,19)11-7-5-9-15-13(11)17/h4-9H,3H2,1-2H3
InChIKey
WYTQGZNCPCIJJJ-UHFFFAOYSA-N
Compound name
2-ethyl-10-methyl-9lambda6-thia-2,4,10,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene 9,9-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

290.08374 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.09102 163.8
[M+Na]+ 313.07296 175.1
[M-H]- 289.07646 166.0
[M+NH4]+ 308.11756 178.2
[M+K]+ 329.04690 173.9
[M+H-H2O]+ 273.08100 154.6
[M+HCOO]- 335.08194 175.4
[M+CH3COO]- 349.09759 174.5
[M+Na-2H]- 311.05841 169.8
[M]+ 290.08319 165.4
[M]- 290.08429 165.4
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

patents stripe