CID 2001409

618879-99-5

Structural Information

Molecular Formula
C19H20N4O3S
SMILES
CCOC1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3
InChI
InChI=1S/C19H20N4O3S/c1-3-11-23-18(16-10-7-12-26-16)21-22-19(23)27-13-17(24)20-14-8-5-6-9-15(14)25-4-2/h3,5-10,12H,1,4,11,13H2,2H3,(H,20,24)
InChIKey
LCSQCFMPHRGDAC-UHFFFAOYSA-N
Compound name
N-(2-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1256 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.132876 190.5
[M+Na]+ 407.114818 199.7
[M-H]- 383.118324 198.6
[M+NH4]+ 402.159423 200.9
[M+K]+ 423.088758 195.3
[M+H-H2O]+ 367.122860 181.4
[M+HCOO]- 429.123801 209.1
[M+CH3COO]- 443.139451 217.3
[M+Na-2H]- 405.100266 188.9
[M]+ 384.12505142 198.8
[M]- 384.12614858 198.8
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.