CID 12689980

3-(2,6-dichlorophenyl)propanenitrile

Structural Information

Molecular Formula
C9H7Cl2N
SMILES
C1=CC(=C(C(=C1)Cl)CCC#N)Cl
InChI
InChI=1S/C9H7Cl2N/c10-8-4-1-5-9(11)7(8)3-2-6-12/h1,4-5H,2-3H2
InChIKey
OKJBFZSVXLUOBS-UHFFFAOYSA-N
Compound name
3-(2,6-dichlorophenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

198.99556 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.00284 138.6
[M+Na]+ 221.98478 151.4
[M-H]- 197.98828 141.7
[M+NH4]+ 217.02938 157.7
[M+K]+ 237.95872 144.7
[M+H-H2O]+ 181.99282 128.7
[M+HCOO]- 243.99376 150.9
[M+CH3COO]- 258.00941 195.4
[M+Na-2H]- 219.97023 143.9
[M]+ 198.99501 137.0
[M]- 198.99611 137.0
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