CID 97969

Dtxsid301288575

Structural Information

Molecular Formula
C13H17NO
SMILES
CCOC(CCC#N)C1=CC=C(C=C1)C
InChI
InChI=1S/C13H17NO/c1-3-15-13(5-4-10-14)12-8-6-11(2)7-9-12/h6-9,13H,3-5H2,1-2H3
InChIKey
XNTCRZPEWZRCPA-UHFFFAOYSA-N
Compound name
4-ethoxy-4-(4-methylphenyl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.13101 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.13829 146.8
[M+Na]+ 226.12023 155.5
[M-H]- 202.12373 149.8
[M+NH4]+ 221.16483 164.2
[M+K]+ 242.09417 152.3
[M+H-H2O]+ 186.12827 134.2
[M+HCOO]- 248.12921 165.9
[M+CH3COO]- 262.14486 200.1
[M+Na-2H]- 224.10568 150.8
[M]+ 203.13046 144.0
[M]- 203.13156 144.0
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

No patent data available for this compound.