CID 22406606

2-ethyl-2-(3-methoxyphenyl)-butanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

203.13101 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.13829 149.0
[M+Na]+ 226.12023 158.3
[M-H]- 202.12373 152.3
[M+NH4]+ 221.16483 166.6
[M+K]+ 242.09417 155.3
[M+H-H2O]+ 186.12827 136.9
[M+HCOO]- 248.12921 167.6
[M+CH3COO]- 262.14486 199.7
[M+Na-2H]- 224.10568 154.5
[M]+ 203.13046 146.4
[M]- 203.13156 146.4
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

patents stripe