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 145.8
[M+Na]+ 266.99339 150.5
[M-H]- 242.99689 150.2
[M+NH4]+ 262.03799 160.9
[M+K]+ 282.96733 155.4
[M+H-H2O]+ 227.00143 142.2
[M+HCOO]- 289.00237 157.4
[M+CH3COO]- 303.01802 185.4
[M+Na-2H]- 264.97884 147.4
[M]+ 244.00362 145.5
[M]- 244.00472 145.5
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