CID 62077

Schembl16781362

Structural Information

Molecular Formula

C₁₅H₃₂O₅S

SMILES

CCCCCCCCCCCCCOCCOS(=O)(=O)O

InChI

InChI=1S/C15H32O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-14-15-20-21(16,17)18/h2-15H2,1H3,(H,16,17,18)

InChIKey

AHAXNKVRLZGFKQ-UHFFFAOYSA-N

Compound name

2-tridecoxyethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 28
Patents: 324.19705 Da
Monoisotopic Mass: 5.1
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]+	325.204326	179.4
[M+Na]+	347.186268	182.6
[M-H]-	323.189774	176.6
[M+NH4]+	342.230873	193.3
[M+K]+	363.160208	179.5
[M+H-H2O]+	307.194310	172.8
[M+HCOO]-	369.195251	193.3
[M+CH3COO]-	383.210901	203.9
[M+Na-2H]-	345.171716	179.3
[M]+	324.19650142	189.4
[M]-	324.19759858	189.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe