CID 1962207

577988-20-6

Structural Information

Molecular Formula
C22H19N5OS
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=CC3=CC=CC=C32)C4=CC=CC=N4
InChI
InChI=1S/C22H19N5OS/c1-2-14-27-21(19-11-5-6-13-23-19)25-26-22(27)29-15-20(28)24-18-12-7-9-16-8-3-4-10-17(16)18/h2-13H,1,14-15H2,(H,24,28)
InChIKey
QRQOMILXMKRTBY-UHFFFAOYSA-N
Compound name
N-naphthalen-1-yl-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

401.13104 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.13832 195.0
[M+Na]+ 424.12026 204.6
[M-H]- 400.12376 201.1
[M+NH4]+ 419.16486 203.5
[M+K]+ 440.09420 195.7
[M+H-H2O]+ 384.12830 184.2
[M+HCOO]- 446.12924 210.5
[M+CH3COO]- 460.14489 204.0
[M+Na-2H]- 422.10571 197.6
[M]+ 401.13049 199.3
[M]- 401.13159 199.3
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.