CID 393928

Nsc696900

Structural Information

Molecular Formula
C16H15ClN4O4S2
SMILES
C1CN(C(=O)NN1)S(=O)(=O)C2=C(C=C(C(=C2)C(=O)NC3=CC=CC=C3)Cl)S
InChI
InChI=1S/C16H15ClN4O4S2/c17-12-9-13(26)14(27(24,25)21-7-6-18-20-16(21)23)8-11(12)15(22)19-10-4-2-1-3-5-10/h1-5,8-9,18,26H,6-7H2,(H,19,22)(H,20,23)
InChIKey
WKGXCHCQCUECAQ-UHFFFAOYSA-N
Compound name
2-chloro-5-[(3-oxo-1,2,4-triazinan-4-yl)sulfonyl]-N-phenyl-4-sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.02234 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.02962 189.6
[M+Na]+ 449.01156 196.2
[M-H]- 425.01506 192.2
[M+NH4]+ 444.05616 195.0
[M+K]+ 464.98550 187.4
[M+H-H2O]+ 409.01960 182.3
[M+HCOO]- 471.02054 188.9
[M+CH3COO]- 485.03619 216.2
[M+Na-2H]- 446.99701 190.4
[M]+ 426.02179 188.1
[M]- 426.02289 188.1
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.