CID 3759247

573930-36-6

Structural Information

Molecular Formula
C19H20N4O2S
SMILES
CC1=CC(=CC(=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CO3)C
InChI
InChI=1S/C19H20N4O2S/c1-4-7-23-18(16-6-5-8-25-16)21-22-19(23)26-12-17(24)20-15-10-13(2)9-14(3)11-15/h4-6,8-11H,1,7,12H2,2-3H3,(H,20,24)
InChIKey
SQRUDCJVBQMCSE-UHFFFAOYSA-N
Compound name
N-(3,5-dimethylphenyl)-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

368.1307 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13798 188.4
[M+Na]+ 391.11992 198.8
[M-H]- 367.12342 197.0
[M+NH4]+ 386.16452 200.0
[M+K]+ 407.09386 193.7
[M+H-H2O]+ 351.12796 179.8
[M+HCOO]- 413.12890 206.9
[M+CH3COO]- 427.14455 199.5
[M+Na-2H]- 389.10537 185.9
[M]+ 368.13015 195.9
[M]- 368.13125 195.9
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.