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

87
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.