CID 136169674

Chembl503734

Structural Information

Molecular Formula
C16H13FN4OS
SMILES
CC1=CC2=C(C=C1)NC(=C2N=NC(=S)NC3=CC=C(C=C3)F)O
InChI
InChI=1S/C16H13FN4OS/c1-9-2-7-13-12(8-9)14(15(22)19-13)20-21-16(23)18-11-5-3-10(17)4-6-11/h2-8,19,22H,1H3,(H,18,23)
InChIKey
UXYNEHCKEIMXBC-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-3-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.0794 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08668 171.4
[M+Na]+ 351.06862 181.4
[M-H]- 327.07212 177.7
[M+NH4]+ 346.11322 187.2
[M+K]+ 367.04256 174.6
[M+H-H2O]+ 311.07666 162.7
[M+HCOO]- 373.07760 192.3
[M+CH3COO]- 387.09325 182.9
[M+Na-2H]- 349.05407 174.8
[M]+ 328.07885 173.0
[M]- 328.07995 173.0
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.