CID 3361677

577990-51-3

Structural Information

Molecular Formula
C18H18N4O3S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3
InChI
InChI=1S/C18H18N4O3S/c1-3-10-22-17(15-5-4-11-25-15)20-21-18(22)26-12-16(23)19-13-6-8-14(24-2)9-7-13/h3-9,11H,1,10,12H2,2H3,(H,19,23)
InChIKey
HHYNQVRCXHJLNA-UHFFFAOYSA-N
Compound name
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.10995 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11723 186.2
[M+Na]+ 393.09917 198.5
[M+NH4]+ 388.14377 191.6
[M+K]+ 409.07311 194.2
[M-H]- 369.10267 190.7
[M+Na-2H]- 391.08462 192.6
[M]+ 370.10940 189.5
[M]- 370.11050 189.5
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.