CID 4179485

4-(3-chloro-4-fluorophenyl)-3-thiosemicarbazide

Structural Information

Molecular Formula
C7H7ClFN3S
SMILES
C1=CC(=C(C=C1NC(=S)NN)Cl)F
InChI
InChI=1S/C7H7ClFN3S/c8-5-3-4(1-2-6(5)9)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
InChIKey
SOAZTUZCAXZNFN-UHFFFAOYSA-N
Compound name
1-amino-3-(3-chloro-4-fluorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

219.00333 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.01061 141.0
[M+Na]+ 241.99255 149.4
[M-H]- 217.99605 143.3
[M+NH4]+ 237.03715 159.9
[M+K]+ 257.96649 143.7
[M+H-H2O]+ 202.00059 135.0
[M+HCOO]- 264.00153 156.5
[M+CH3COO]- 278.01718 190.7
[M+Na-2H]- 239.97800 143.4
[M]+ 219.00278 139.1
[M]- 219.00388 139.1
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

patents stripe