CID 397048

Nsc704330

Structural Information

Molecular Formula
C17H18ClN5O3S2
SMILES
CC1CN=C(NN1)NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)NC3=CC=CC=C3)Cl)S
InChI
InChI=1S/C17H18ClN5O3S2/c1-10-9-19-17(22-21-10)23-28(25,26)15-7-12(13(18)8-14(15)27)16(24)20-11-5-3-2-4-6-11/h2-8,10,21,27H,9H2,1H3,(H,20,24)(H2,19,22,23)
InChIKey
SDBSNALROIGUQP-UHFFFAOYSA-N
Compound name
2-chloro-5-[(6-methyl-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfamoyl]-N-phenyl-4-sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.05396 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.06124 193.0
[M+Na]+ 462.04318 199.5
[M-H]- 438.04668 195.7
[M+NH4]+ 457.08778 197.9
[M+K]+ 478.01712 189.9
[M+H-H2O]+ 422.05122 185.3
[M+HCOO]- 484.05216 193.9
[M+CH3COO]- 498.06781 221.7
[M+Na-2H]- 460.02863 195.0
[M]+ 439.05341 191.8
[M]- 439.05451 191.8
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.