CID 16775131

1-(naphthalene-2-carbonyl)-1,4-diazepane hydrochloride

Structural Information

Molecular Formula
C16H18N2O
SMILES
C1CNCCN(C1)C(=O)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C16H18N2O/c19-16(18-10-3-8-17-9-11-18)15-7-6-13-4-1-2-5-14(13)12-15/h1-2,4-7,12,17H,3,8-11H2
InChIKey
LGOFRMMHQNOEDL-UHFFFAOYSA-N
Compound name
1,4-diazepan-1-yl(naphthalen-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1419 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.14918 158.1
[M+Na]+ 277.13112 161.8
[M-H]- 253.13462 161.6
[M+NH4]+ 272.17572 171.1
[M+K]+ 293.10506 160.8
[M+H-H2O]+ 237.13916 149.7
[M+HCOO]- 299.14010 172.3
[M+CH3COO]- 313.15575 167.2
[M+Na-2H]- 275.11657 162.5
[M]+ 254.14135 149.2
[M]- 254.14245 149.2
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.