CID 36986

34914-27-7

Structural Information

Molecular Formula
C12H12O6S2
SMILES
C1OC2=C(O1)C=C(C=C2)C(SCC(=O)O)SCC(=O)O
InChI
InChI=1S/C12H12O6S2/c13-10(14)4-19-12(20-5-11(15)16)7-1-2-8-9(3-7)18-6-17-8/h1-3,12H,4-6H2,(H,13,14)(H,15,16)
InChIKey
VNAYOZFFVJKRMJ-UHFFFAOYSA-N
Compound name
2-[1,3-benzodioxol-5-yl(carboxymethylsulfanyl)methyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

50
Patents

316.00754 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.01482 167.0
[M+Na]+ 338.99676 172.5
[M-H]- 315.00026 169.3
[M+NH4]+ 334.04136 180.4
[M+K]+ 354.97070 171.3
[M+H-H2O]+ 299.00480 162.6
[M+HCOO]- 361.00574 173.4
[M+CH3COO]- 375.02139 196.5
[M+Na-2H]- 336.98221 167.1
[M]+ 316.00699 172.6
[M]- 316.00809 172.6
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