CID 9566093

4-chlorobenzaldehyde semicarbazone

Structural Information

Molecular Formula
C8H8ClN3O
SMILES
C1=CC(=CC=C1/C=N/NC(=O)N)Cl
InChI
InChI=1S/C8H8ClN3O/c9-7-3-1-6(2-4-7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5+
InChIKey
RCWJOUWRVQTCSW-VZUCSPMQSA-N
Compound name
[(E)-(4-chlorophenyl)methylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

197.03558 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.04286 140.4
[M+Na]+ 220.02480 148.2
[M-H]- 196.02830 145.0
[M+NH4]+ 215.06940 160.1
[M+K]+ 235.99874 144.7
[M+H-H2O]+ 180.03284 134.6
[M+HCOO]- 242.03378 164.2
[M+CH3COO]- 256.04943 189.8
[M+Na-2H]- 218.01025 146.7
[M]+ 197.03503 140.2
[M]- 197.03613 140.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe