CID 6478934

Schembl7486128

Structural Information

Molecular Formula
C22H17ClN4OS
SMILES
C1=CC=C2C(=C1)C=CC=C2CNC3=NN=C(S3)NC(=O)/C=C/C4=CC=CC=C4Cl
InChI
InChI=1S/C22H17ClN4OS/c23-19-11-4-2-7-16(19)12-13-20(28)25-22-27-26-21(29-22)24-14-17-9-5-8-15-6-1-3-10-18(15)17/h1-13H,14H2,(H,24,26)(H,25,27,28)/b13-12+
InChIKey
QNFADLFQJPAJCK-OUKQBFOZSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

420.08115 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.08843 196.8
[M+Na]+ 443.07037 206.1
[M-H]- 419.07387 205.3
[M+NH4]+ 438.11497 207.9
[M+K]+ 459.04431 196.8
[M+H-H2O]+ 403.07841 187.4
[M+HCOO]- 465.07935 211.3
[M+CH3COO]- 479.09500 206.3
[M+Na-2H]- 441.05582 199.9
[M]+ 420.08060 201.9
[M]- 420.08170 201.9
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