CID 82417

Dodecyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C19H32O3S
SMILES
CCCCCCCCCCCCOS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C19H32O3S/c1-3-4-5-6-7-8-9-10-11-12-17-22-23(20,21)19-15-13-18(2)14-16-19/h13-16H,3-12,17H2,1-2H3
InChIKey
QHKNLARMWXIVSM-UHFFFAOYSA-N
Compound name
dodecyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

270
Patents

340.2072 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.21448 184.3
[M+Na]+ 363.19642 189.1
[M-H]- 339.19992 186.6
[M+NH4]+ 358.24102 198.6
[M+K]+ 379.17036 184.4
[M+H-H2O]+ 323.20446 176.8
[M+HCOO]- 385.20540 199.8
[M+CH3COO]- 399.22105 211.0
[M+Na-2H]- 361.18187 184.3
[M]+ 340.20665 192.8
[M]- 340.20775 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe