CID 12521937

2-chloro-3-phenylbutanenitrile

Structural Information

Molecular Formula
C10H10ClN
SMILES
CC(C1=CC=CC=C1)C(C#N)Cl
InChI
InChI=1S/C10H10ClN/c1-8(10(11)7-12)9-5-3-2-4-6-9/h2-6,8,10H,1H3
InChIKey
UCBPWBSLULXDQG-UHFFFAOYSA-N
Compound name
2-chloro-3-phenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.05017 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.05745 139.5
[M+Na]+ 202.03939 149.3
[M-H]- 178.04289 142.6
[M+NH4]+ 197.08399 158.3
[M+K]+ 218.01333 144.5
[M+H-H2O]+ 162.04743 128.3
[M+HCOO]- 224.04837 154.3
[M+CH3COO]- 238.06402 193.4
[M+Na-2H]- 200.02484 144.0
[M]+ 179.04962 135.5
[M]- 179.05072 135.5
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

No patent data available for this compound.