CID 10800308

177364-98-6

Structural Information

Molecular Formula
C9H8O6S
SMILES
C1COC2=C(SC(=C2OC1)C(=O)O)C(=O)O
InChI
InChI=1S/C9H8O6S/c10-8(11)6-4-5(7(16-6)9(12)13)15-3-1-2-14-4/h1-3H2,(H,10,11)(H,12,13)
InChIKey
MCLQXEPXGNPDHG-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

244.00417 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.01145 151.0
[M+Na]+ 266.99339 157.3
[M+NH4]+ 262.03799 156.4
[M+K]+ 282.96733 157.1
[M-H]- 242.99689 151.7
[M+Na-2H]- 264.97884 150.6
[M]+ 244.00362 152.2
[M]- 244.00472 152.2
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