CID 17078646

4-(2,3-dimethylphenoxy)butanenitrile

Structural Information

Molecular Formula
C12H15NO
SMILES
CC1=C(C(=CC=C1)OCCCC#N)C
InChI
InChI=1S/C12H15NO/c1-10-6-5-7-12(11(10)2)14-9-4-3-8-13/h5-7H,3-4,9H2,1-2H3
InChIKey
OMJJDWCZJGCLHW-UHFFFAOYSA-N
Compound name
4-(2,3-dimethylphenoxy)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.11537 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.122646 140.8
[M+Na]+ 212.104588 150.9
[M-H]- 188.108094 144.3
[M+NH4]+ 207.149193 159.1
[M+K]+ 228.078528 147.8
[M+H-H2O]+ 172.112630 128.6
[M+HCOO]- 234.113571 161.1
[M+CH3COO]- 248.129221 197.7
[M+Na-2H]- 210.090036 145.9
[M]+ 189.11482142 138.7
[M]- 189.11591858 138.7
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.