CID 175005

72259-19-9

Structural Information

Molecular Formula
C10H18O4S
SMILES
CC(CSCC(C)C(=O)OC)C(=O)OC
InChI
InChI=1S/C10H18O4S/c1-7(9(11)13-3)5-15-6-8(2)10(12)14-4/h7-8H,5-6H2,1-4H3
InChIKey
CMQPKQNBMBISIV-UHFFFAOYSA-N
Compound name
methyl 3-(3-methoxy-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

54
Patents

234.09258 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09986 154.0
[M+Na]+ 257.08180 158.8
[M-H]- 233.08530 153.9
[M+NH4]+ 252.12640 172.1
[M+K]+ 273.05574 159.1
[M+H-H2O]+ 217.08984 148.3
[M+HCOO]- 279.09078 168.3
[M+CH3COO]- 293.10643 191.2
[M+Na-2H]- 255.06725 151.2
[M]+ 234.09203 160.6
[M]- 234.09313 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe