CID 3149094

557069-58-6

Structural Information

Molecular Formula
C18H20N4O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)C)C)C3=CC=CO3
InChI
InChI=1S/C18H20N4O2S/c1-4-22-17(15-6-5-7-24-15)20-21-18(22)25-11-16(23)19-14-9-12(2)8-13(3)10-14/h5-10H,4,11H2,1-3H3,(H,19,23)
InChIKey
NFUQSJOEMDKRTP-UHFFFAOYSA-N
Compound name
N-(3,5-dimethylphenyl)-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

356.1307 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.137976 184.4
[M+Na]+ 379.119918 195.0
[M-H]- 355.123424 193.1
[M+NH4]+ 374.164523 196.5
[M+K]+ 395.093858 190.6
[M+H-H2O]+ 339.127960 175.9
[M+HCOO]- 401.128901 203.0
[M+CH3COO]- 415.144551 195.9
[M+Na-2H]- 377.105366 182.4
[M]+ 356.13015142 192.2
[M]- 356.13124858 192.2
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.