CID 587352

4-(4-chlorophenyl)-4-oxobutanenitrile

Structural Information

Molecular Formula
C10H8ClNO
SMILES
C1=CC(=CC=C1C(=O)CCC#N)Cl
InChI
InChI=1S/C10H8ClNO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2H2
InChIKey
UJXMMEVNYHPAPU-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-4-oxobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

193.02943 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.03671 140.4
[M+Na]+ 216.01865 151.4
[M-H]- 192.02215 143.7
[M+NH4]+ 211.06325 158.9
[M+K]+ 231.99259 146.3
[M+H-H2O]+ 176.02669 129.2
[M+HCOO]- 238.02763 156.5
[M+CH3COO]- 252.04328 194.6
[M+Na-2H]- 214.00410 145.3
[M]+ 193.02888 137.8
[M]- 193.02998 137.8
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