CID 97973

Dtxsid301282727

Structural Information

Molecular Formula
C13H17NO
SMILES
CC(C)OC(CCC#N)C1=CC=CC=C1
InChI
InChI=1S/C13H17NO/c1-11(2)15-13(9-6-10-14)12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9H2,1-2H3
InChIKey
KBAUUAZQHABMLG-UHFFFAOYSA-N
Compound name
4-phenyl-4-propan-2-yloxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

203.13101 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.138286 148.7
[M+Na]+ 226.120228 156.3
[M-H]- 202.123734 151.4
[M+NH4]+ 221.164833 165.7
[M+K]+ 242.094168 153.5
[M+H-H2O]+ 186.128270 135.9
[M+HCOO]- 248.129211 166.8
[M+CH3COO]- 262.144861 199.9
[M+Na-2H]- 224.105676 152.1
[M]+ 203.13046142 145.0
[M]- 203.13155858 145.0
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.