CID 3003230

Chembl305850

Structural Information

Molecular Formula
C17H14Cl2N4S
SMILES
CN=C(CC1=C(C=CC=C1Cl)Cl)NC(=S)NC2=CC=C(C=C2)C#N
InChI
InChI=1S/C17H14Cl2N4S/c1-21-16(9-13-14(18)3-2-4-15(13)19)23-17(24)22-12-7-5-11(10-20)6-8-12/h2-8H,9H2,1H3,(H2,21,22,23,24)
InChIKey
AANAVDASBNJZSS-UHFFFAOYSA-N
Compound name
1-(4-cyanophenyl)-3-[C-[(2,6-dichlorophenyl)methyl]-N-methylcarbonimidoyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.03162 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.03890 197.1
[M+Na]+ 399.02084 206.8
[M-H]- 375.02434 203.3
[M+NH4]+ 394.06544 209.6
[M+K]+ 414.99478 198.4
[M+H-H2O]+ 359.02888 184.4
[M+HCOO]- 421.02982 205.4
[M+CH3COO]- 435.04547 229.5
[M+Na-2H]- 397.00629 195.9
[M]+ 376.03107 195.2
[M]- 376.03217 195.2
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.