CID 1829241

573931-16-5

Structural Information

Molecular Formula
C18H18N4O2S
SMILES
CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3
InChI
InChI=1S/C18H18N4O2S/c1-3-9-22-17(15-8-5-10-24-15)20-21-18(22)25-12-16(23)19-14-7-4-6-13(2)11-14/h3-8,10-11H,1,9,12H2,2H3,(H,19,23)
InChIKey
YDHQQXCPLWXQKR-UHFFFAOYSA-N
Compound name
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.11505 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12233 183.5
[M+Na]+ 377.10427 193.6
[M-H]- 353.10777 191.8
[M+NH4]+ 372.14887 195.4
[M+K]+ 393.07821 188.7
[M+H-H2O]+ 337.11231 174.8
[M+HCOO]- 399.11325 202.3
[M+CH3COO]- 413.12890 194.7
[M+Na-2H]- 375.08972 182.2
[M]+ 354.11450 190.2
[M]- 354.11560 190.2
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.