CID 4678571

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

Structural Information

Molecular Formula
C20H22N6OS
SMILES
CN(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3
InChI
InChI=1S/C20H22N6OS/c1-4-13-26-19(17-7-5-6-12-21-17)23-24-20(26)28-14-18(27)22-15-8-10-16(11-9-15)25(2)3/h4-12H,1,13-14H2,2-3H3,(H,22,27)
InChIKey
JBZRFZWVRGXCFI-UHFFFAOYSA-N
Compound name
N-[4-(dimethylamino)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

394.1576 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16488 194.0
[M+Na]+ 417.14682 201.2
[M-H]- 393.15032 200.5
[M+NH4]+ 412.19142 202.2
[M+K]+ 433.12076 194.8
[M+H-H2O]+ 377.15486 182.7
[M+HCOO]- 439.15580 210.5
[M+CH3COO]- 453.17145 227.1
[M+Na-2H]- 415.13227 193.8
[M]+ 394.15705 198.0
[M]- 394.15815 198.0
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.