CID 1071840

557069-45-1

Structural Information

Molecular Formula
C18H20N4O2S
SMILES
CCC1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC)C3=CC=CO3
InChI
InChI=1S/C18H20N4O2S/c1-3-13-8-5-6-9-14(13)19-16(23)12-25-18-21-20-17(22(18)4-2)15-10-7-11-24-15/h5-11H,3-4,12H2,1-2H3,(H,19,23)
InChIKey
MWZZQXIAIYIRIE-UHFFFAOYSA-N
Compound name
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)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 183.7
[M+Na]+ 379.119918 193.4
[M-H]- 355.123424 192.0
[M+NH4]+ 374.164523 195.6
[M+K]+ 395.093858 189.2
[M+H-H2O]+ 339.127960 174.9
[M+HCOO]- 401.128901 202.3
[M+CH3COO]- 415.144551 194.9
[M+Na-2H]- 377.105366 182.4
[M]+ 356.13015142 191.1
[M]- 356.13124858 191.1
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.