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]+ 275.21178 164.8
[M+Na]+ 297.19372 165.6
[M-H]- 273.19722 169.7
[M+NH4]+ 292.23832 177.9
[M+K]+ 313.16766 167.4
[M+H-H2O]+ 257.20176 156.6
[M+HCOO]- 319.20270 181.6
[M+CH3COO]- 333.21835 203.4
[M+Na-2H]- 295.17917 165.6
[M]+ 274.20395 157.5
[M]- 274.20505 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.