CID 3052817

1-decyl-1-(2-hydroxyethyl)piperidinium bromide o-(heptyloxy)carbanilate

Structural Information

Molecular Formula
C31H55N2O3
SMILES
CCCCCCCCCC[N+]1(CCCCC1)CCOC(=O)NC2=CC=CC=C2OCCCCCCC
InChI
InChI=1S/C31H54N2O3/c1-3-5-7-9-10-11-12-17-23-33(24-18-14-19-25-33)26-28-36-31(34)32-29-21-15-16-22-30(29)35-27-20-13-8-6-4-2/h15-16,21-22H,3-14,17-20,23-28H2,1-2H3/p+1
InChIKey
BRXFCWNNBXPYDI-UHFFFAOYSA-O
Compound name
2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.42126 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.42854 235.3
[M+Na]+ 526.41048 231.7
[M-H]- 502.41398 236.2
[M+NH4]+ 521.45508 241.4
[M+K]+ 542.38442 220.6
[M+H-H2O]+ 486.41852 226.5
[M+HCOO]- 548.41946 248.3
[M+CH3COO]- 562.43511 239.2
[M+Na-2H]- 524.39593 233.6
[M]+ 503.42071 237.3
[M]- 503.42181 237.3
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.