CID 3606487

2-(4-methoxyanilino)cyclohexanone

Structural Information

Molecular Formula
C13H17NO2
SMILES
COC1=CC=C(C=C1)NC2CCCCC2=O
InChI
InChI=1S/C13H17NO2/c1-16-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15/h6-9,12,14H,2-5H2,1H3
InChIKey
LTZCUDNVQLDYPS-UHFFFAOYSA-N
Compound name
2-(4-methoxyanilino)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

219.12593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.133206 148.3
[M+Na]+ 242.115148 153.5
[M-H]- 218.118654 154.4
[M+NH4]+ 237.159753 166.2
[M+K]+ 258.089088 150.9
[M+H-H2O]+ 202.123190 141.0
[M+HCOO]- 264.124131 170.4
[M+CH3COO]- 278.139781 190.4
[M+Na-2H]- 240.100596 152.9
[M]+ 219.12538142 145.0
[M]- 219.12647858 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

literature stripe

Patent stripe

patents stripe