CID 2747269

306937-16-6

Structural Information

Molecular Formula
C17H20N4OS
SMILES
CC1=CC(=CC=C1)CN2C(=CC(=N2)C(C)(C)C)C3=NNC(=S)O3
InChI
InChI=1S/C17H20N4OS/c1-11-6-5-7-12(8-11)10-21-13(15-18-19-16(23)22-15)9-14(20-21)17(2,3)4/h5-9H,10H2,1-4H3,(H,19,23)
InChIKey
UEICSZSCEGYIDR-UHFFFAOYSA-N
Compound name
5-[3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

328.13577 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.143046 178.8
[M+Na]+ 351.124988 191.4
[M-H]- 327.128494 185.3
[M+NH4]+ 346.169593 190.9
[M+K]+ 367.098928 185.8
[M+H-H2O]+ 311.133030 171.3
[M+HCOO]- 373.133971 193.2
[M+CH3COO]- 387.149621 190.4
[M+Na-2H]- 349.110436 177.5
[M]+ 328.13522142 184.4
[M]- 328.13631858 184.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.