CID 6478875

Schembl7480716

Structural Information

Molecular Formula
C18H14Cl2N4OS
SMILES
C1=CC=C(C=C1)/C=C/C(=O)NC2=NN=C(S2)NCC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H14Cl2N4OS/c19-14-8-6-13(10-15(14)20)11-21-17-23-24-18(26-17)22-16(25)9-7-12-4-2-1-3-5-12/h1-10H,11H2,(H,21,23)(H,22,24,25)/b9-7+
InChIKey
AKJFTTHTPLTMBT-VQHVLOKHSA-N
Compound name
(E)-N-[5-[(3,4-dichlorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

404.02655 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.03383 191.2
[M+Na]+ 427.01577 200.0
[M-H]- 403.01927 198.1
[M+NH4]+ 422.06037 202.5
[M+K]+ 442.98971 191.1
[M+H-H2O]+ 387.02381 182.6
[M+HCOO]- 449.02475 200.6
[M+CH3COO]- 463.04040 200.4
[M+Na-2H]- 425.00122 191.0
[M]+ 404.02600 195.6
[M]- 404.02710 195.6
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

patents stripe