CID 2012183

2-{[4-allyl-5-(2-furyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-[4-(diethylamino)phenyl]acetamide

Structural Information

Molecular Formula
C21H25N5O2S
SMILES
CCN(CC)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3
InChI
InChI=1S/C21H25N5O2S/c1-4-13-26-20(18-8-7-14-28-18)23-24-21(26)29-15-19(27)22-16-9-11-17(12-10-16)25(5-2)6-3/h4,7-12,14H,1,5-6,13,15H2,2-3H3,(H,22,27)
InChIKey
OQJAQDXQZSXUBL-UHFFFAOYSA-N
Compound name
N-[4-(diethylamino)phenyl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.17288 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.18016 200.4
[M+Na]+ 434.16210 208.1
[M-H]- 410.16560 209.6
[M+NH4]+ 429.20670 210.1
[M+K]+ 450.13604 203.9
[M+H-H2O]+ 394.17014 190.5
[M+HCOO]- 456.17108 219.6
[M+CH3COO]- 470.18673 229.1
[M+Na-2H]- 432.14755 198.1
[M]+ 411.17233 208.6
[M]- 411.17343 208.6
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.