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
3
Annotation Hits

0
References

857
Patents

318.12897 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.136246 156.7
[M+Na]+ 341.118188 165.2
[M-H]- 317.121694 165.1
[M+NH4]+ 336.162793 161.0
[M+K]+ 357.092128 168.3
[M+H-H2O]+ 301.126230 143.8
[M+HCOO]- 363.127171 164.2
[M+CH3COO]- 377.142821 221.7
[M+Na-2H]- 339.103636 160.6
[M]+ 318.12842142 180.0
[M]- 318.12951858 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