CID 4206596

115956-45-1

Structural Information

Molecular Formula
C8H6ClN3O
SMILES
C1=CC(=CC=C1NC(=O)NC#N)Cl
InChI
InChI=1S/C8H6ClN3O/c9-6-1-3-7(4-2-6)12-8(13)11-5-10/h1-4H,(H2,11,12,13)
InChIKey
IHUHHIXEUQJMFN-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-cyanourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

195.01994 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.027216 143.9
[M+Na]+ 218.009158 153.8
[M-H]- 194.012664 147.2
[M+NH4]+ 213.053763 161.5
[M+K]+ 233.983098 149.7
[M+H-H2O]+ 178.017200 132.2
[M+HCOO]- 240.018141 162.1
[M+CH3COO]- 254.033791 196.8
[M+Na-2H]- 215.994606 149.7
[M]+ 195.01939142 139.0
[M]- 195.02048858 139.0
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

patents stripe