CID 65787

Ritiometan

Structural Information

Molecular Formula
C7H10O6S3
SMILES
C(C(=O)O)SC(SCC(=O)O)SCC(=O)O
InChI
InChI=1S/C7H10O6S3/c8-4(9)1-14-7(15-2-5(10)11)16-3-6(12)13/h7H,1-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKey
ZBNBQISDCFIEQC-UHFFFAOYSA-N
Compound name
2-[bis(carboxymethylsulfanyl)methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

155
Patents

285.96396 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.97124 157.5
[M+Na]+ 308.95318 159.7
[M-H]- 284.95668 151.2
[M+NH4]+ 303.99778 169.6
[M+K]+ 324.92712 154.1
[M+H-H2O]+ 268.96122 151.3
[M+HCOO]- 330.96216 156.2
[M+CH3COO]- 344.97781 190.0
[M+Na-2H]- 306.93863 153.5
[M]+ 285.96341 158.9
[M]- 285.96451 158.9
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