CID 704698

(3-chloro-4-fluorophenyl)thiourea

Structural Information

Molecular Formula
C7H6ClFN2S
SMILES
C1=CC(=C(C=C1NC(=S)N)Cl)F
InChI
InChI=1S/C7H6ClFN2S/c8-5-3-4(11-7(10)12)1-2-6(5)9/h1-3H,(H3,10,11,12)
InChIKey
OVJVZVPEMXLKOE-UHFFFAOYSA-N
Compound name
(3-chloro-4-fluorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

39
Patents

203.99243 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.99971 136.6
[M+Na]+ 226.98165 145.9
[M-H]- 202.98515 139.1
[M+NH4]+ 222.02625 156.6
[M+K]+ 242.95559 140.3
[M+H-H2O]+ 186.98969 131.1
[M+HCOO]- 248.99063 151.3
[M+CH3COO]- 263.00628 186.2
[M+Na-2H]- 224.96710 138.7
[M]+ 203.99188 135.6
[M]- 203.99298 135.6
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