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]+ 312.11650 171.7
[M+Na]+ 334.09844 183.6
[M-H]- 310.10194 180.0
[M+NH4]+ 329.14304 186.0
[M+K]+ 350.07238 178.6
[M+H-H2O]+ 294.10648 163.5
[M+HCOO]- 356.10742 190.6
[M+CH3COO]- 370.12307 184.3
[M+Na-2H]- 332.08389 170.8
[M]+ 311.10867 178.8
[M]- 311.10977 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.