CID 9575383

Chembl308638

Structural Information

Molecular Formula
C16H12F2N4S
SMILES
C1=CC(=C(C(=C1)F)C/C(=N/C(=S)NC2=CC=C(C=C2)C#N)/N)F
InChI
InChI=1S/C16H12F2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)
InChIKey
RTEGBQVKZOBFNA-UHFFFAOYSA-N
Compound name
(1Z)-1-[1-amino-2-(2,6-difluorophenyl)ethylidene]-3-(4-cyanophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.07507 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08235 181.9
[M+Na]+ 353.06429 190.6
[M-H]- 329.06779 185.6
[M+NH4]+ 348.10889 194.1
[M+K]+ 369.03823 184.1
[M+H-H2O]+ 313.07233 165.5
[M+HCOO]- 375.07327 196.4
[M+CH3COO]- 389.08892 225.1
[M+Na-2H]- 351.04974 180.5
[M]+ 330.07452 173.6
[M]- 330.07562 173.6
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

No patent data available for this compound.