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 172.1
[M+Na]+ 340.03942 178.1
[M-H]- 316.04292 181.9
[M+NH4]+ 335.08402 187.7
[M+K]+ 356.01336 172.7
[M+H-H2O]+ 300.04746 163.4
[M+HCOO]- 362.04840 193.8
[M+CH3COO]- 376.06405 218.9
[M+Na-2H]- 338.02487 176.4
[M]+ 317.04965 173.4
[M]- 317.05075 173.4
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.