CID 5559209

Benzaldehyde, 2-chloro-6-fluoro-, 3-thiosemicarbazone

Structural Information

Molecular Formula
C8H7ClFN3S
SMILES
C1=CC(=C(C(=C1)Cl)/C=N\NC(=S)N)F
InChI
InChI=1S/C8H7ClFN3S/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14/h1-4H,(H3,11,13,14)/b12-4-
InChIKey
BPQDBWYSKJBEOP-QCDXTXTGSA-N
Compound name
[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

231.00333 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.01061 145.0
[M+Na]+ 253.99255 153.7
[M-H]- 229.99605 148.6
[M+NH4]+ 249.03715 164.1
[M+K]+ 269.96649 148.1
[M+H-H2O]+ 214.00059 138.5
[M+HCOO]- 276.00153 161.9
[M+CH3COO]- 290.01718 195.3
[M+Na-2H]- 251.97800 147.3
[M]+ 231.00278 144.7
[M]- 231.00388 144.7
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.