CID 3585416

2-(3-methylphenyl)azepane

Structural Information

Molecular Formula
C13H19N
SMILES
CC1=CC(=CC=C1)C2CCCCCN2
InChI
InChI=1S/C13H19N/c1-11-6-5-7-12(10-11)13-8-3-2-4-9-14-13/h5-7,10,13-14H,2-4,8-9H2,1H3
InChIKey
NJQUNODHZTUWRZ-UHFFFAOYSA-N
Compound name
2-(3-methylphenyl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.15175 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.159026 141.6
[M+Na]+ 212.140968 144.6
[M-H]- 188.144474 145.6
[M+NH4]+ 207.185573 157.7
[M+K]+ 228.114908 145.0
[M+H-H2O]+ 172.149010 135.0
[M+HCOO]- 234.149951 158.7
[M+CH3COO]- 248.165601 152.2
[M+Na-2H]- 210.126416 145.8
[M]+ 189.15120142 132.3
[M]- 189.15229858 132.3
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