CID 77592

3971-35-5

Structural Information

Molecular Formula
C22H26O6S
SMILES
CCCCOC(=O)C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCCCC
InChI
InChI=1S/C22H26O6S/c1-3-5-15-27-21(23)17-7-11-19(12-8-17)29(25,26)20-13-9-18(10-14-20)22(24)28-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3
InChIKey
DMHQQKCWHVVMKL-UHFFFAOYSA-N
Compound name
butyl 4-(4-butoxycarbonylphenyl)sulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

418.14502 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.15230 199.4
[M+Na]+ 441.13424 204.2
[M-H]- 417.13774 205.2
[M+NH4]+ 436.17884 209.5
[M+K]+ 457.10818 200.6
[M+H-H2O]+ 401.14228 190.6
[M+HCOO]- 463.14322 214.2
[M+CH3COO]- 477.15887 221.7
[M+Na-2H]- 439.11969 198.6
[M]+ 418.14447 207.9
[M]- 418.14557 207.9
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