CID 1938151

573950-80-8

Structural Information

Molecular Formula
C20H25N5O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)N(CC)CC)C3=CC=CO3
InChI
InChI=1S/C20H25N5O2S/c1-4-24(5-2)16-11-9-15(10-12-16)21-18(26)14-28-20-23-22-19(25(20)6-3)17-8-7-13-27-17/h7-13H,4-6,14H2,1-3H3,(H,21,26)
InChIKey
JQBBDVVQFRPPKD-UHFFFAOYSA-N
Compound name
N-[4-(diethylamino)phenyl]-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

399.17288 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.18016 196.4
[M+Na]+ 422.16210 204.2
[M-H]- 398.16560 205.7
[M+NH4]+ 417.20670 206.7
[M+K]+ 438.13604 200.8
[M+H-H2O]+ 382.17014 186.6
[M+HCOO]- 444.17108 215.7
[M+CH3COO]- 458.18673 227.0
[M+Na-2H]- 420.14755 194.6
[M]+ 399.17233 205.0
[M]- 399.17343 205.0
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.