CID 6478807

Schembl7488744

Structural Information

Molecular Formula
C18H16ClN5O3S2
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)NC2=NN=C(S2)NCC3=CC=C(C=C3)S(=O)(=O)N)Cl
InChI
InChI=1S/C18H16ClN5O3S2/c19-15-4-2-1-3-13(15)7-10-16(25)22-18-24-23-17(28-18)21-11-12-5-8-14(9-6-12)29(20,26)27/h1-10H,11H2,(H,21,23)(H2,20,26,27)(H,22,24,25)/b10-7+
InChIKey
GRWDAWJWUJVTQJ-JXMROGBWSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-[(4-sulfamoylphenyl)methylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

449.0383 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.04558 200.7
[M+Na]+ 472.02752 208.4
[M-H]- 448.03102 207.7
[M+NH4]+ 467.07212 209.1
[M+K]+ 488.00146 199.5
[M+H-H2O]+ 432.03556 192.8
[M+HCOO]- 494.03650 209.5
[M+CH3COO]- 508.05215 227.6
[M+Na-2H]- 470.01297 202.2
[M]+ 449.03775 203.8
[M]- 449.03885 203.8
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.