CID 931713

440087-51-4

Structural Information

Molecular Formula
C13H19NO2
SMILES
COC1=CC=C(C=C1)C2(CCOCC2)CN
InChI
InChI=1S/C13H19NO2/c1-15-12-4-2-11(3-5-12)13(10-14)6-8-16-9-7-13/h2-5H,6-10,14H2,1H3
InChIKey
CICNVPXSEFWGBP-UHFFFAOYSA-N
Compound name
[4-(4-methoxyphenyl)oxan-4-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

38
Patents

221.14159 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.148866 150.9
[M+Na]+ 244.130808 156.0
[M-H]- 220.134314 157.1
[M+NH4]+ 239.175413 169.0
[M+K]+ 260.104748 154.9
[M+H-H2O]+ 204.138850 143.9
[M+HCOO]- 266.139791 171.3
[M+CH3COO]- 280.155441 189.0
[M+Na-2H]- 242.116256 157.1
[M]+ 221.14104142 147.9
[M]- 221.14213858 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe