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

1
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

patents stripe