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]+ 327.127396 177.4
[M+Na]+ 349.109338 188.9
[M-H]- 325.112844 185.5
[M+NH4]+ 344.153943 189.0
[M+K]+ 365.083278 182.9
[M+H-H2O]+ 309.117380 168.1
[M+HCOO]- 371.118321 194.7
[M+CH3COO]- 385.133971 189.0
[M+Na-2H]- 347.094786 177.7
[M]+ 326.11957142 182.1
[M]- 326.12066858 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.