CID 3069025

84249-80-9

Structural Information

Molecular Formula
C17H18N4OS
SMILES
CC1=CC(=C(C(=C1)C)NCN2C(=S)OC(=N2)C3=CC=NC=C3)C
InChI
InChI=1S/C17H18N4OS/c1-11-8-12(2)15(13(3)9-11)19-10-21-17(23)22-16(20-21)14-4-6-18-7-5-14/h4-9,19H,10H2,1-3H3
InChIKey
BMXARHJUOUNQOB-UHFFFAOYSA-N
Compound name
5-pyridin-4-yl-3-[(2,4,6-trimethylanilino)methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.12012 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12740 177.2
[M+Na]+ 349.10934 192.8
[M+NH4]+ 344.15394 184.5
[M+K]+ 365.08328 185.0
[M-H]- 325.11284 183.9
[M+Na-2H]- 347.09479 185.4
[M]+ 326.11957 181.9
[M]- 326.12067 181.9
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

No patent data available for this compound.