CID 9574960

3-meo

Structural Information

Molecular Formula
C18H19N5O3S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC(=CC=C2)OC)C3=CC=CO3
InChI
InChI=1S/C18H19N5O3S/c1-3-23-17(15-8-5-9-26-15)21-22-18(23)27-12-16(24)20-19-11-13-6-4-7-14(10-13)25-2/h4-11H,3,12H2,1-2H3,(H,20,24)/b19-11+
InChIKey
WFZPOLHIEUDNHD-YBFXNURJSA-N
Compound name
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.12085 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.12813 189.9
[M+Na]+ 408.11007 199.0
[M-H]- 384.11357 199.5
[M+NH4]+ 403.15467 200.7
[M+K]+ 424.08401 195.5
[M+H-H2O]+ 368.11811 180.3
[M+HCOO]- 430.11905 211.3
[M+CH3COO]- 444.13470 221.1
[M+Na-2H]- 406.09552 190.1
[M]+ 385.12030 198.9
[M]- 385.12140 198.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.