PubChemLite - 27176-87-0 (C18H30O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O

InChI

InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)

InChIKey

WBIQQQGBSDOWNP-UHFFFAOYSA-N

Compound name

2-dodecylbenzenesulfonic acid

Related CIDs

CID 25457
CID 111629
CID 162261
CID 163180
CID 166596
CID 168704
CID 168858
CID 169079
CID 169698
CID 170277
CID 3015529
CID 20146769
CID 20301249
CID 21149419
CID 21271047
CID 21872309
CID 21881409
CID 23662403
CID 23694261
CID 44144883
CID 44153317
CID 57376523
CID 57376770
CID 86278632
CID 86278683

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]+	327.19884	180.9
[M+Na]+	349.18078	190.5
[M+NH4]+	344.22538	187.1
[M+K]+	365.15472	181.4
[M-H]-	325.18428	181.0
[M+Na-2H]-	347.16623	184.0
[M]+	326.19101	182.7
[M]-	326.19211	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.19884

180.9

[M+Na]+

349.18078

190.5

[M+NH4]+

344.22538

187.1

[M+K]+

365.15472

181.4

[M-H]-

325.18428

181.0

[M+Na-2H]-

347.16623

184.0

[M]+

326.19101

182.7

[M]-

326.19211

182.7

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

27176-87-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe