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 177.4
[M+Na]+ 349.10934 188.9
[M-H]- 325.11284 185.5
[M+NH4]+ 344.15394 189.0
[M+K]+ 365.08328 182.9
[M+H-H2O]+ 309.11738 168.1
[M+HCOO]- 371.11832 194.7
[M+CH3COO]- 385.13397 189.0
[M+Na-2H]- 347.09479 177.7
[M]+ 326.11957 182.1
[M]- 326.12067 182.1
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.