CID 39045

41892-01-7

Structural Information

Molecular Formula

C₁₇H₃₇ClNO

SMILES

CCCCCCCCCCCC[N+](C)(C)CC(CCl)O

InChI

InChI=1S/C17H37ClNO/c1-4-5-6-7-8-9-10-11-12-13-14-19(2,3)16-17(20)15-18/h17,20H,4-16H2,1-3H3/q+1

InChIKey

ROUWPGVROGNVAW-UHFFFAOYSA-N

Compound name

(3-chloro-2-hydroxypropyl)-dodecyl-dimethylazanium

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1367
Patents: 306.25638 Da
Monoisotopic Mass: 5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	307.26366	180.8
[M+Na]+	329.24560	183.5
[M-H]-	305.24910	179.4
[M+NH4]+	324.29020	196.6
[M+K]+	345.21954	173.8
[M+H-H2O]+	289.25364	178.4
[M+HCOO]-	351.25458	194.8
[M+CH3COO]-	365.27023	205.4
[M+Na-2H]-	327.23105	183.5
[M]+	306.25583	185.8
[M]-	306.25693	185.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe