CID 3052815

1-(2-hydroxyethyl)-1-nonylpiperidinium bromide o-(heptyloxy)carbanilate

Structural Information

Molecular Formula
C30H53N2O3
SMILES
CCCCCCCCC[N+]1(CCCCC1)CCOC(=O)NC2=CC=CC=C2OCCCCCCC
InChI
InChI=1S/C30H52N2O3/c1-3-5-7-9-10-11-16-22-32(23-17-13-18-24-32)25-27-35-30(33)31-28-20-14-15-21-29(28)34-26-19-12-8-6-4-2/h14-15,20-21H,3-13,16-19,22-27H2,1-2H3/p+1
InChIKey
FILIJVQYOLKROP-UHFFFAOYSA-O
Compound name
2-(1-nonylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.4056 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.41288 231.1
[M+Na]+ 512.39482 228.0
[M-H]- 488.39832 232.3
[M+NH4]+ 507.43942 237.8
[M+K]+ 528.36876 217.1
[M+H-H2O]+ 472.40286 222.5
[M+HCOO]- 534.40380 244.5
[M+CH3COO]- 548.41945 236.3
[M+Na-2H]- 510.38027 229.9
[M]+ 489.40505 232.8
[M]- 489.40615 232.8
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.