CID 9589000

Brn 4266044

Structural Information

Molecular Formula
C14H11Cl2N5S
SMILES
C1=CC=C(C=C1)/C(=N/NC2=C(C=C(C=C2)Cl)Cl)/N=NC(=S)N
InChI
InChI=1S/C14H11Cl2N5S/c15-10-6-7-12(11(16)8-10)18-19-13(20-21-14(17)22)9-4-2-1-3-5-9/h1-8,18H,(H2,17,22)/b19-13-,21-20?
InChIKey
GPOUDCDKPSGQFC-HFMZNHDKSA-N
Compound name
[(Z)-N-(2,4-dichloroanilino)-C-phenylcarbonimidoyl]iminothiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.01123 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.01851 180.7
[M+Na]+ 374.00045 187.8
[M-H]- 350.00395 190.1
[M+NH4]+ 369.04505 195.6
[M+K]+ 389.97439 181.3
[M+H-H2O]+ 334.00849 173.2
[M+HCOO]- 396.00943 197.2
[M+CH3COO]- 410.02508 224.0
[M+Na-2H]- 371.98590 183.3
[M]+ 351.01068 183.7
[M]- 351.01178 183.7
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.