CID 393927

Nsc696899

Structural Information

Molecular Formula
C10H12ClN3O3S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)N2CCNNC2=O
InChI
InChI=1S/C10H12ClN3O3S2/c1-6-4-9(8(18)5-7(6)11)19(16,17)14-3-2-12-13-10(14)15/h4-5,12,18H,2-3H2,1H3,(H,13,15)
InChIKey
AVBLPDYWIWGNOR-UHFFFAOYSA-N
Compound name
4-(4-chloro-5-methyl-2-sulfanylphenyl)sulfonyl-1,2,4-triazinan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.00085 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.00813 165.6
[M+Na]+ 343.99007 174.6
[M-H]- 319.99357 165.7
[M+NH4]+ 339.03467 176.2
[M+K]+ 359.96401 166.7
[M+H-H2O]+ 303.99811 159.8
[M+HCOO]- 365.99905 164.7
[M+CH3COO]- 380.01470 195.6
[M+Na-2H]- 341.97552 165.1
[M]+ 321.00030 164.7
[M]- 321.00140 164.7
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.