CID 21470250

135813-39-7

Structural Information

Molecular Formula
C7H10O3S
SMILES
CCC1=C(SCCO1)C(=O)O
InChI
InChI=1S/C7H10O3S/c1-2-5-6(7(8)9)11-4-3-10-5/h2-4H2,1H3,(H,8,9)
InChIKey
GZSSVTISFWIFHB-UHFFFAOYSA-N
Compound name
6-ethyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

174.03506 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.04234 133.7
[M+Na]+ 197.02428 140.3
[M-H]- 173.02778 136.6
[M+NH4]+ 192.06888 152.4
[M+K]+ 212.99822 139.8
[M+H-H2O]+ 157.03232 128.5
[M+HCOO]- 219.03326 148.3
[M+CH3COO]- 233.04891 174.4
[M+Na-2H]- 195.00973 136.5
[M]+ 174.03451 134.2
[M]- 174.03561 134.2
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