CID 3053006

2-(phenacylamino)-5-propyl-1,3,4-thiadiazole

Structural Information

Molecular Formula
C13H15N3OS
SMILES
CCCC1=NN=C(S1)NCC(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H15N3OS/c1-2-6-12-15-16-13(18-12)14-9-11(17)10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3,(H,14,16)
InChIKey
QICREZAPCUYPPQ-UHFFFAOYSA-N
Compound name
1-phenyl-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.0936 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10088 158.3
[M+Na]+ 284.08282 166.0
[M-H]- 260.08632 162.7
[M+NH4]+ 279.12742 174.4
[M+K]+ 300.05676 161.7
[M+H-H2O]+ 244.09086 150.0
[M+HCOO]- 306.09180 176.7
[M+CH3COO]- 320.10745 195.9
[M+Na-2H]- 282.06827 160.0
[M]+ 261.09305 161.0
[M]- 261.09415 161.0
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.