CID 135688160

1-(4-fluorophenyl)-3-[[(e)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea

Structural Information

Molecular Formula
C14H12FN3OS
SMILES
C1=CC=C(C(=C1)/C=N/NC(=S)NC2=CC=C(C=C2)F)O
InChI
InChI=1S/C14H12FN3OS/c15-11-5-7-12(8-6-11)17-14(20)18-16-9-10-3-1-2-4-13(10)19/h1-9,19H,(H2,17,18,20)/b16-9+
InChIKey
OVCWJVRHOUKGII-CXUHLZMHSA-N
Compound name
1-(4-fluorophenyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

289.0685 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.07578 161.7
[M+Na]+ 312.05772 168.2
[M-H]- 288.06122 167.1
[M+NH4]+ 307.10232 176.7
[M+K]+ 328.03166 162.3
[M+H-H2O]+ 272.06576 152.6
[M+HCOO]- 334.06670 182.3
[M+CH3COO]- 348.08235 204.9
[M+Na-2H]- 310.04317 165.3
[M]+ 289.06795 159.7
[M]- 289.06905 159.7
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

patents stripe