CID 393929

Nsc696901

Structural Information

Molecular Formula
C16H14Cl2N4O4S2
SMILES
C1CN(C(=O)NN1)S(=O)(=O)C2=C(C=C(C(=C2)C(=O)NC3=CC=C(C=C3)Cl)Cl)S
InChI
InChI=1S/C16H14Cl2N4O4S2/c17-9-1-3-10(4-2-9)20-15(23)11-7-14(13(27)8-12(11)18)28(25,26)22-6-5-19-21-16(22)24/h1-4,7-8,19,27H,5-6H2,(H,20,23)(H,21,24)
InChIKey
RZLDESQWIMJIPR-UHFFFAOYSA-N
Compound name
2-chloro-N-(4-chlorophenyl)-5-[(3-oxo-1,2,4-triazinan-4-yl)sulfonyl]-4-sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.98337 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.99065 192.5
[M+Na]+ 482.97259 199.7
[M-H]- 458.97609 195.1
[M+NH4]+ 478.01719 197.4
[M+K]+ 498.94653 190.9
[M+H-H2O]+ 442.98063 186.2
[M+HCOO]- 504.98157 187.0
[M+CH3COO]- 518.99722 221.4
[M+Na-2H]- 480.95804 192.3
[M]+ 459.98282 192.6
[M]- 459.98392 192.6
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.