CID 7559290

Chembl393467

Structural Information

Molecular Formula
C8H8FN3S
SMILES
C1=CC=C(C(=C1)/C=N/NC(=S)N)F
InChI
InChI=1S/C8H8FN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5+
InChIKey
AAVLMTXPFUGOSG-VZUCSPMQSA-N
Compound name
[(E)-(2-fluorophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

197.0423 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.04958 137.9
[M+Na]+ 220.03152 145.1
[M-H]- 196.03502 141.3
[M+NH4]+ 215.07612 157.3
[M+K]+ 236.00546 141.3
[M+H-H2O]+ 180.03956 130.1
[M+HCOO]- 242.04050 159.4
[M+CH3COO]- 256.05615 190.3
[M+Na-2H]- 218.01697 141.5
[M]+ 197.04175 135.2
[M]- 197.04285 135.2
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

patents stripe