CID 156700559

1-(2,4-difluorophenyl)-3-{[(1h-indol-4-yl)methylidene]amino}thiourea

Structural Information

Molecular Formula
C16H12F2N4S
SMILES
C1=CC(=C2C=CNC2=C1)/C=N/NC(=S)NC3=C(C=C(C=C3)F)F
InChI
InChI=1S/C16H12F2N4S/c17-11-4-5-15(13(18)8-11)21-16(23)22-20-9-10-2-1-3-14-12(10)6-7-19-14/h1-9,19H,(H2,21,22,23)/b20-9+
InChIKey
HSKARAASMACSHQ-AWQFTUOYSA-N
Compound name
1-(2,4-difluorophenyl)-3-[(E)-1H-indol-4-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.07507 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08235 168.9
[M+Na]+ 353.06429 178.4
[M-H]- 329.06779 173.5
[M+NH4]+ 348.10889 184.4
[M+K]+ 369.03823 170.6
[M+H-H2O]+ 313.07233 159.3
[M+HCOO]- 375.07327 188.7
[M+CH3COO]- 389.08892 179.8
[M+Na-2H]- 351.04974 172.5
[M]+ 330.07452 167.9
[M]- 330.07562 167.9
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

No patent data available for this compound.