CID 2001440

618880-17-4

Structural Information

Molecular Formula
C19H18N6O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)N)C3=CC=CC=N3
InChI
InChI=1S/C19H18N6O2S/c1-2-11-25-18(15-5-3-4-10-21-15)23-24-19(25)28-12-16(26)22-14-8-6-13(7-9-14)17(20)27/h2-10H,1,11-12H2,(H2,20,27)(H,22,26)
InChIKey
MEJSYILTANPNPI-UHFFFAOYSA-N
Compound name
4-[[2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.1212 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.12848 191.9
[M+Na]+ 417.11042 199.0
[M-H]- 393.11392 196.7
[M+NH4]+ 412.15502 198.9
[M+K]+ 433.08436 191.8
[M+H-H2O]+ 377.11846 181.2
[M+HCOO]- 439.11940 207.0
[M+CH3COO]- 453.13505 222.9
[M+Na-2H]- 415.09587 191.2
[M]+ 394.12065 193.5
[M]- 394.12175 193.5
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.