PubChemLite - Einecs 274-342-6 (C32H50O7S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)O)OC2=C(C(=CC=C2)S(=O)(=O)O)CCCCCCCCCC

InChI

InChI=1S/C32H50O7S2/c1-3-5-7-9-11-13-15-17-21-27-29(23-19-25-31(27)40(33,34)35)39-30-24-20-26-32(41(36,37)38)28(30)22-18-16-14-12-10-8-6-4-2/h19-20,23-26H,3-18,21-22H2,1-2H3,(H,33,34,35)(H,36,37,38)

InChIKey

CXTPGVSVYWWKGI-UHFFFAOYSA-N

Compound name

2-decyl-3-(2-decyl-3-sulfophenoxy)benzenesulfonic acid

Related CIDs

2D Structure

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]+	611.30708	247.5
[M+Na]+	633.28902	247.6
[M-H]-	609.29252	247.8
[M+NH4]+	628.33362	248.7
[M+K]+	649.26296	239.4
[M+H-H2O]+	593.29706	237.5
[M+HCOO]-	655.29800	251.2
[M+CH3COO]-	669.31365	254.0
[M+Na-2H]-	631.27447	243.9
[M]+	610.29925	258.8
[M]-	610.30035	258.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.30708

247.5

[M+Na]+

633.28902

247.6

[M-H]-

609.29252

247.8

[M+NH4]+

628.33362

248.7

[M+K]+

649.26296

239.4

[M+H-H2O]+

593.29706

237.5

[M+HCOO]-

655.29800

251.2

[M+CH3COO]-

669.31365

254.0

[M+Na-2H]-

631.27447

243.9

[M]+

610.29925

258.8

[M]-

610.30035

258.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 274-342-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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