CID 393930

Nsc696902

Structural Information

Molecular Formula
C17H17ClN4O4S2
SMILES
CC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2Cl)S)S(=O)(=O)N3CCNNC3=O
InChI
InChI=1S/C17H17ClN4O4S2/c1-10-2-4-11(5-3-10)20-16(23)12-8-15(14(27)9-13(12)18)28(25,26)22-7-6-19-21-17(22)24/h2-5,8-9,19,27H,6-7H2,1H3,(H,20,23)(H,21,24)
InChIKey
DTZXBZOABFSEIO-UHFFFAOYSA-N
Compound name
2-chloro-N-(4-methylphenyl)-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

440.03796 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.04524 194.1
[M+Na]+ 463.02718 201.0
[M-H]- 439.03068 196.8
[M+NH4]+ 458.07178 199.1
[M+K]+ 479.00112 192.0
[M+H-H2O]+ 423.03522 186.8
[M+HCOO]- 485.03616 192.9
[M+CH3COO]- 499.05181 220.4
[M+Na-2H]- 461.01263 193.8
[M]+ 440.03741 193.4
[M]- 440.03851 193.4
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.