CID 52840

73987-06-1

Structural Information

Molecular Formula
C12H16ClNO2
SMILES
CCC1(COC(OC1)C2=CC=C(C=C2)Cl)N
InChI
InChI=1S/C12H16ClNO2/c1-2-12(14)7-15-11(16-8-12)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3
InChIKey
KRENEBVXXOIAOY-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-ethyl-1,3-dioxan-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.08696 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.09424 154.3
[M+Na]+ 264.07618 161.6
[M-H]- 240.07968 161.5
[M+NH4]+ 259.12078 171.5
[M+K]+ 280.05012 159.8
[M+H-H2O]+ 224.08422 148.5
[M+HCOO]- 286.08516 169.4
[M+CH3COO]- 300.10081 191.1
[M+Na-2H]- 262.06163 160.5
[M]+ 241.08641 154.1
[M]- 241.08751 154.1
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.