CID 18186063

Schembl3374605

Structural Information

Molecular Formula

C₁₅H₂₄O₄S

SMILES

CCCCCCCCCC1=CC=C(C=C1)OS(=O)(=O)O

InChI

InChI=1S/C15H24O4S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19-20(16,17)18/h10-13H,2-9H2,1H3,(H,16,17,18)

InChIKey

CQGBQHVFCCEEPW-UHFFFAOYSA-N

Compound name

(4-nonylphenyl) hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 300.13953 Da
Monoisotopic Mass: 5.6
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]+	301.14681	171.0
[M+Na]+	323.12875	180.7
[M+NH4]+	318.17335	177.0
[M+K]+	339.10269	172.8
[M-H]-	299.13225	170.6
[M+Na-2H]-	321.11420	174.4
[M]+	300.13898	172.6
[M]-	300.14008	172.6

Literature stripe

literature stripe

Patent stripe

patents stripe