CID 13286041

4-(6-(methylsulfonyloxy)benzo[b]thiophen-2-yl)phenyl methanesulfonate

Structural Information

Molecular Formula
C16H14O6S3
SMILES
CS(=O)(=O)OC1=CC=C(C=C1)C2=CC3=C(S2)C=C(C=C3)OS(=O)(=O)C
InChI
InChI=1S/C16H14O6S3/c1-24(17,18)21-13-6-3-11(4-7-13)15-9-12-5-8-14(10-16(12)23-15)22-25(2,19)20/h3-10H,1-2H3
InChIKey
OPKQAMCWGICRGH-UHFFFAOYSA-N
Compound name
[4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

397.99524 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.00252 193.8
[M+Na]+ 420.98446 204.5
[M-H]- 396.98796 201.0
[M+NH4]+ 416.02906 208.0
[M+K]+ 436.95840 198.3
[M+H-H2O]+ 380.99250 188.4
[M+HCOO]- 442.99344 202.2
[M+CH3COO]- 457.00909 212.0
[M+Na-2H]- 418.96991 198.5
[M]+ 397.99469 202.7
[M]- 397.99579 202.7
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