CID 3077875

135841-41-7

Structural Information

Molecular Formula
C17H26N2O
SMILES
CCC(C(=O)NC1=CC=CC=C1C)N2CCCCCC2
InChI
InChI=1S/C17H26N2O/c1-3-16(19-12-8-4-5-9-13-19)17(20)18-15-11-7-6-10-14(15)2/h6-7,10-11,16H,3-5,8-9,12-13H2,1-2H3,(H,18,20)
InChIKey
NQSXWKIQOYINCS-UHFFFAOYSA-N
Compound name
2-(azepan-1-yl)-N-(2-methylphenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.2045 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.211776 164.8
[M+Na]+ 297.193718 165.6
[M-H]- 273.197224 169.7
[M+NH4]+ 292.238323 177.9
[M+K]+ 313.167658 167.4
[M+H-H2O]+ 257.201760 156.6
[M+HCOO]- 319.202701 181.6
[M+CH3COO]- 333.218351 203.4
[M+Na-2H]- 295.179166 165.6
[M]+ 274.20395142 157.5
[M]- 274.20504858 157.5
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.