CID 9588999

Brn 4262271

Structural Information

Molecular Formula
C14H12ClN5S
SMILES
C1=CC=C(C=C1)/C(=N/NC2=CC=C(C=C2)Cl)/N=NC(=S)N
InChI
InChI=1S/C14H12ClN5S/c15-11-6-8-12(9-7-11)17-18-13(19-20-14(16)21)10-4-2-1-3-5-10/h1-9,17H,(H2,16,21)/b18-13-,20-19?
InChIKey
MWWRDUAWOXZARC-WMFQOTTISA-N
Compound name
[(Z)-N-(4-chloroanilino)-C-phenylcarbonimidoyl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.0502 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05748 171.2
[M+Na]+ 340.03942 181.9
[M+NH4]+ 335.08402 179.5
[M+K]+ 356.01336 172.2
[M-H]- 316.04292 178.6
[M+Na-2H]- 338.02487 180.7
[M]+ 317.04965 175.3
[M]- 317.05075 175.3
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.