CID 102734

Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)-

Structural Information

Molecular Formula
C11H12ClN
SMILES
CC(C)C(C#N)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C11H12ClN/c1-8(2)11(7-13)9-3-5-10(12)6-4-9/h3-6,8,11H,1-2H3
InChIKey
RBGSZIRWNWQDOK-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-3-methylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

193.06583 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.07311 142.8
[M+Na]+ 216.05505 153.1
[M-H]- 192.05855 146.1
[M+NH4]+ 211.09965 161.4
[M+K]+ 232.02899 148.2
[M+H-H2O]+ 176.06309 131.7
[M+HCOO]- 238.06403 157.4
[M+CH3COO]- 252.07968 197.1
[M+Na-2H]- 214.04050 146.2
[M]+ 193.06528 139.4
[M]- 193.06638 139.4
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