CID 5761870

2-benzylidene-3-phenyl-5-acetyl-1,3,4-thiadiazoline

Structural Information

Molecular Formula
C17H14N2OS
SMILES
CC(=O)C1=NN(/C(=C/C2=CC=CC=C2)/S1)C3=CC=CC=C3
InChI
InChI=1S/C17H14N2OS/c1-13(20)17-18-19(15-10-6-3-7-11-15)16(21-17)12-14-8-4-2-5-9-14/h2-12H,1H3/b16-12-
InChIKey
ADFIXTXQLTUUQY-VBKFSLOCSA-N
Compound name
1-[(5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.08267 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08995 168.1
[M+Na]+ 317.07189 176.7
[M-H]- 293.07539 175.7
[M+NH4]+ 312.11649 182.9
[M+K]+ 333.04583 170.6
[M+H-H2O]+ 277.07993 159.4
[M+HCOO]- 339.08087 184.4
[M+CH3COO]- 353.09652 179.4
[M+Na-2H]- 315.05734 167.7
[M]+ 294.08212 168.6
[M]- 294.08322 168.6
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

No patent data available for this compound.