CID 13155570

(2-cyanophenyl)urea

Structural Information

Molecular Formula
C8H7N3O
SMILES
C1=CC=C(C(=C1)C#N)NC(=O)N
InChI
InChI=1S/C8H7N3O/c9-5-6-3-1-2-4-7(6)11-8(10)12/h1-4H,(H3,10,11,12)
InChIKey
QUAYEHVOVRZTOO-UHFFFAOYSA-N
Compound name
(2-cyanophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

161.05891 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.06619 137.7
[M+Na]+ 184.04813 146.6
[M-H]- 160.05163 140.6
[M+NH4]+ 179.09273 155.3
[M+K]+ 200.02207 144.2
[M+H-H2O]+ 144.05617 125.0
[M+HCOO]- 206.05711 159.3
[M+CH3COO]- 220.07276 193.5
[M+Na-2H]- 182.03358 142.9
[M]+ 161.05836 130.0
[M]- 161.05946 130.0
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