CID 3032568

Tetrapropylenebenzenesulphonic acid

Structural Information

Molecular Formula
C18H22O3S
SMILES
CC1CC2=C1C3=C(C4=C2C(C45CC5C)C)S(=O)(=O)OC(C3)C
InChI
InChI=1S/C18H22O3S/c1-8-5-12-14(8)13-6-10(3)21-22(19,20)17(13)16-15(12)11(4)18(16)7-9(18)2/h8-11H,5-7H2,1-4H3
InChIKey
FODHIQQNHOPUKH-UHFFFAOYSA-N
Compound name
2',3,7,13-tetramethylspiro[12-oxa-11lambda6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

425
Patents

318.12897 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13625 156.7
[M+Na]+ 341.11819 165.2
[M-H]- 317.12169 165.1
[M+NH4]+ 336.16279 161.0
[M+K]+ 357.09213 168.3
[M+H-H2O]+ 301.12623 143.8
[M+HCOO]- 363.12717 164.2
[M+CH3COO]- 377.14282 221.7
[M+Na-2H]- 339.10364 160.6
[M]+ 318.12842 180.0
[M]- 318.12952 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe