CID 60495

Tg-14

Structural Information

Molecular Formula
C18H27NO
SMILES
CCC(CN1CCCCCC1)C(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C18H27NO/c1-3-16(14-19-12-6-4-5-7-13-19)18(20)17-10-8-15(2)9-11-17/h8-11,16H,3-7,12-14H2,1-2H3
InChIKey
QAUBXPHCQAGFHW-UHFFFAOYSA-N
Compound name
2-(azepan-1-ylmethyl)-1-(4-methylphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.20926 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.21654 163.7
[M+Na]+ 296.19848 164.8
[M-H]- 272.20198 168.4
[M+NH4]+ 291.24308 177.0
[M+K]+ 312.17242 166.0
[M+H-H2O]+ 256.20652 156.0
[M+HCOO]- 318.20746 179.2
[M+CH3COO]- 332.22311 202.3
[M+Na-2H]- 294.18393 163.7
[M]+ 273.20871 157.4
[M]- 273.20981 157.4
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.