CID 9604746

2-allyl-3-[(e)-(4-fluorophenyl)methyleneamino]isothiourea

Structural Information

Molecular Formula
C11H12FN3S
SMILES
C=CCS/C(=N\N=C\C1=CC=C(C=C1)F)/N
InChI
InChI=1S/C11H12FN3S/c1-2-7-16-11(13)15-14-8-9-3-5-10(12)6-4-9/h2-6,8H,1,7H2,(H2,13,15)/b14-8+
InChIKey
PGAIMDFLEBQKGY-RIYZIHGNSA-N
Compound name
prop-2-enyl N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

237.0736 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.08088 150.7
[M+Na]+ 260.06282 157.4
[M-H]- 236.06632 155.0
[M+NH4]+ 255.10742 169.1
[M+K]+ 276.03676 153.2
[M+H-H2O]+ 220.07086 142.1
[M+HCOO]- 282.07180 172.9
[M+CH3COO]- 296.08745 200.4
[M+Na-2H]- 258.04827 153.1
[M]+ 237.07305 150.1
[M]- 237.07415 150.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.