CID 3745885

618880-20-9

Structural Information

Molecular Formula
C22H26N6OS
SMILES
CCN(CC)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3
InChI
InChI=1S/C22H26N6OS/c1-4-15-28-21(19-9-7-8-14-23-19)25-26-22(28)30-16-20(29)24-17-10-12-18(13-11-17)27(5-2)6-3/h4,7-14H,1,5-6,15-16H2,2-3H3,(H,24,29)
InChIKey
UXVVXZCHAQDQLE-UHFFFAOYSA-N
Compound name
N-[4-(diethylamino)phenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.18887 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.19615 202.1
[M+Na]+ 445.17809 208.3
[M-H]- 421.18159 208.1
[M+NH4]+ 440.22269 209.1
[M+K]+ 461.15203 201.5
[M+H-H2O]+ 405.18613 190.4
[M+HCOO]- 467.18707 217.9
[M+CH3COO]- 481.20272 232.8
[M+Na-2H]- 443.16354 201.0
[M]+ 422.18832 206.7
[M]- 422.18942 206.7
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.