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
2
Annotation Hits

0
References

8
Patents

203.13101 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.138286 149.0
[M+Na]+ 226.120228 158.3
[M-H]- 202.123734 152.3
[M+NH4]+ 221.164833 166.6
[M+K]+ 242.094168 155.3
[M+H-H2O]+ 186.128270 136.9
[M+HCOO]- 248.129211 167.6
[M+CH3COO]- 262.144861 199.7
[M+Na-2H]- 224.105676 154.5
[M]+ 203.13046142 146.4
[M]- 203.13155858 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