CID 77773

P-toluenesulfonic anhydride

Structural Information

Molecular Formula
C14H14O5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C14H14O5S2/c1-11-3-7-13(8-4-11)20(15,16)19-21(17,18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKey
PDVFSPNIEOYOQL-UHFFFAOYSA-N
Compound name
(4-methylphenyl)sulfonyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

8120
Patents

326.02826 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.035536 171.6
[M+Na]+ 349.017478 180.7
[M-H]- 325.020984 178.4
[M+NH4]+ 344.062083 185.9
[M+K]+ 364.991418 175.7
[M+H-H2O]+ 309.025520 164.6
[M+HCOO]- 371.026461 183.9
[M+CH3COO]- 385.042111 200.7
[M+Na-2H]- 347.002926 175.7
[M]+ 326.02771142 177.4
[M]- 326.02880858 177.4
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