CID 937302

577788-11-5

Structural Information

Molecular Formula
C17H14FN3O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)F)C3=CC=CO3
InChI
InChI=1S/C17H14FN3O2S/c1-2-9-21-16(15-4-3-10-23-15)19-20-17(21)24-11-14(22)12-5-7-13(18)8-6-12/h2-8,10H,1,9,11H2
InChIKey
KFFXZMORRCYUKP-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.07907 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.08635 177.1
[M+Na]+ 366.06829 188.5
[M-H]- 342.07179 184.2
[M+NH4]+ 361.11289 189.6
[M+K]+ 382.04223 183.6
[M+H-H2O]+ 326.07633 168.0
[M+HCOO]- 388.07727 194.2
[M+CH3COO]- 402.09292 188.8
[M+Na-2H]- 364.05374 174.8
[M]+ 343.07852 183.3
[M]- 343.07962 183.3
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.