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]+ 190.15903 141.6
[M+Na]+ 212.14097 144.6
[M-H]- 188.14447 145.6
[M+NH4]+ 207.18557 157.7
[M+K]+ 228.11491 145.0
[M+H-H2O]+ 172.14901 135.0
[M+HCOO]- 234.14995 158.7
[M+CH3COO]- 248.16560 152.2
[M+Na-2H]- 210.12642 145.8
[M]+ 189.15120 132.3
[M]- 189.15230 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