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
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 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.