CID 380932

Nsc666718

Structural Information

Molecular Formula
C18H20ClN5O5S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NNC(=N2)NC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C18H20ClN5O5S2/c1-9-5-15(14(30)8-11(9)19)31(25,26)24-18-21-17(22-23-18)20-10-6-12(27-2)16(29-4)13(7-10)28-3/h5-8,30H,1-4H3,(H3,20,21,22,23,24)
InChIKey
DWBSMUGBPMNAMT-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-2-sulfanyl-N-[5-(3,4,5-trimethoxyanilino)-1H-1,2,4-triazol-3-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.05945 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.06673 207.6
[M+Na]+ 508.04867 217.3
[M-H]- 484.05217 213.7
[M+NH4]+ 503.09327 213.9
[M+K]+ 524.02261 210.0
[M+H-H2O]+ 468.05671 200.0
[M+HCOO]- 530.05765 214.1
[M+CH3COO]- 544.07330 234.7
[M+Na-2H]- 506.03412 207.7
[M]+ 485.05890 217.0
[M]- 485.06000 217.0
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.