CID 935847

573709-38-3

Structural Information

Molecular Formula
C17H17N3OS
SMILES
CC1=CC=C(C=C1)CSC2=NN=C(N2CC=C)C3=CC=CO3
InChI
InChI=1S/C17H17N3OS/c1-3-10-20-16(15-5-4-11-21-15)18-19-17(20)22-12-14-8-6-13(2)7-9-14/h3-9,11H,1,10,12H2,2H3
InChIKey
MTUBYDFNQFUKHU-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.10922 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.116496 171.7
[M+Na]+ 334.098438 183.6
[M-H]- 310.101944 180.0
[M+NH4]+ 329.143043 186.0
[M+K]+ 350.072378 178.6
[M+H-H2O]+ 294.106480 163.5
[M+HCOO]- 356.107421 190.6
[M+CH3COO]- 370.123071 184.3
[M+Na-2H]- 332.083886 170.8
[M]+ 311.10867142 178.8
[M]- 311.10976858 178.8
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.