CID 1996738

586997-01-5

Structural Information

Molecular Formula
C20H24N4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C(C)(C)C)C3=CC=CO3
InChI
InChI=1S/C20H24N4O2S/c1-5-24-18(16-11-8-12-26-16)22-23-19(24)27-13-17(25)21-15-10-7-6-9-14(15)20(2,3)4/h6-12H,5,13H2,1-4H3,(H,21,25)
InChIKey
DGEKWRTZPSUOLP-UHFFFAOYSA-N
Compound name
N-(2-tert-butylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.162 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16928 194.1
[M+Na]+ 407.15122 203.3
[M-H]- 383.15472 202.5
[M+NH4]+ 402.19582 205.0
[M+K]+ 423.12516 199.2
[M+H-H2O]+ 367.15926 185.7
[M+HCOO]- 429.16020 210.5
[M+CH3COO]- 443.17585 218.6
[M+Na-2H]- 405.13667 193.0
[M]+ 384.16145 201.6
[M]- 384.16255 201.6
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.