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]+ 196.02722 143.9
[M+Na]+ 218.00916 153.8
[M-H]- 194.01266 147.2
[M+NH4]+ 213.05376 161.5
[M+K]+ 233.98310 149.7
[M+H-H2O]+ 178.01720 132.2
[M+HCOO]- 240.01814 162.1
[M+CH3COO]- 254.03379 196.8
[M+Na-2H]- 215.99461 149.7
[M]+ 195.01939 139.0
[M]- 195.02049 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