CID 1987787

577790-97-7

Structural Information

Molecular Formula
C19H20N4O3S
SMILES
CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3
InChI
InChI=1S/C19H20N4O3S/c1-3-11-23-18(16-6-5-12-26-16)21-22-19(23)27-13-17(24)20-14-7-9-15(10-8-14)25-4-2/h3,5-10,12H,1,4,11,13H2,2H3,(H,20,24)
InChIKey
PBUWWVKIYBRTLK-UHFFFAOYSA-N
Compound name
N-(4-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]+ 385.13288 190.5
[M+Na]+ 407.11482 199.7
[M-H]- 383.11832 198.6
[M+NH4]+ 402.15942 200.9
[M+K]+ 423.08876 195.3
[M+H-H2O]+ 367.12286 181.4
[M+HCOO]- 429.12380 209.1
[M+CH3COO]- 443.13945 217.3
[M+Na-2H]- 405.10027 188.9
[M]+ 384.12505 198.8
[M]- 384.12615 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.