CID 16641708

1210893-58-5

Structural Information

Molecular Formula
C12H16ClNO
SMILES
C1COCCC1(CN)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H16ClNO/c13-11-3-1-10(2-4-11)12(9-14)5-7-15-8-6-12/h1-4H,5-9,14H2
InChIKey
UTGGGJYBZQCSBX-UHFFFAOYSA-N
Compound name
[4-(4-chlorophenyl)oxan-4-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

225.09204 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.099316 150.2
[M+Na]+ 248.081258 156.6
[M-H]- 224.084764 156.4
[M+NH4]+ 243.125863 169.1
[M+K]+ 264.055198 153.2
[M+H-H2O]+ 208.089300 144.3
[M+HCOO]- 270.090241 166.1
[M+CH3COO]- 284.105891 187.6
[M+Na-2H]- 246.066706 156.3
[M]+ 225.09149142 147.4
[M]- 225.09258858 147.4
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