CID 130398

Benzylaza-15-crown-5

Structural Information

Molecular Formula
C17H27NO4
SMILES
C1COCCOCCOCCOCCN1CC2=CC=CC=C2
InChI
InChI=1S/C17H27NO4/c1-2-4-17(5-3-1)16-18-6-8-19-10-12-21-14-15-22-13-11-20-9-7-18/h1-5H,6-16H2
InChIKey
NYMNSQXENSRWHC-UHFFFAOYSA-N
Compound name
13-benzyl-1,4,7,10-tetraoxa-13-azacyclopentadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

4
Patents

309.194 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.20128 170.9
[M+Na]+ 332.18322 171.6
[M-H]- 308.18672 175.0
[M+NH4]+ 327.22782 174.6
[M+K]+ 348.15716 175.2
[M+H-H2O]+ 292.19126 165.8
[M+HCOO]- 354.19220 181.5
[M+CH3COO]- 368.20785 178.4
[M+Na-2H]- 330.16867 174.9
[M]+ 309.19345 163.3
[M]- 309.19455 163.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe