CID 11197578

1-[(e)-benzylideneamino]-3-(3-chloro-4-fluoro-phenyl)thiourea

Structural Information

Molecular Formula
C14H11ClFN3S
SMILES
C1=CC=C(C=C1)/C=N/NC(=S)NC2=CC(=C(C=C2)F)Cl
InChI
InChI=1S/C14H11ClFN3S/c15-12-8-11(6-7-13(12)16)18-14(20)19-17-9-10-4-2-1-3-5-10/h1-9H,(H2,18,19,20)/b17-9+
InChIKey
GQKYYQDLXLQYEE-RQZCQDPDSA-N
Compound name
1-[(E)-benzylideneamino]-3-(3-chloro-4-fluorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.03464 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.04192 165.8
[M+Na]+ 330.02386 173.6
[M-H]- 306.02736 172.5
[M+NH4]+ 325.06846 181.8
[M+K]+ 345.99780 166.4
[M+H-H2O]+ 290.03190 157.6
[M+HCOO]- 352.03284 183.1
[M+CH3COO]- 366.04849 208.8
[M+Na-2H]- 328.00931 169.1
[M]+ 307.03409 166.5
[M]- 307.03519 166.5
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.