CID 562886

Tropolone tosylate

Structural Information

Molecular Formula
C14H12O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=CC2=O
InChI
InChI=1S/C14H12O4S/c1-11-7-9-12(10-8-11)19(16,17)18-14-6-4-2-3-5-13(14)15/h2-10H,1H3
InChIKey
AWUMFQREGHLKJB-UHFFFAOYSA-N
Compound name
(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

53
Patents

276.04562 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05290 159.0
[M+Na]+ 299.03484 165.9
[M-H]- 275.03834 167.3
[M+NH4]+ 294.07944 174.3
[M+K]+ 315.00878 167.9
[M+H-H2O]+ 259.04288 153.5
[M+HCOO]- 321.04382 177.3
[M+CH3COO]- 335.05947 195.2
[M+Na-2H]- 297.02029 162.7
[M]+ 276.04507 160.5
[M]- 276.04617 160.5
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