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]+ 175.042336 133.7
[M+Na]+ 197.024278 140.3
[M-H]- 173.027784 136.6
[M+NH4]+ 192.068883 152.4
[M+K]+ 212.998218 139.8
[M+H-H2O]+ 157.032320 128.5
[M+HCOO]- 219.033261 148.3
[M+CH3COO]- 233.048911 174.4
[M+Na-2H]- 195.009726 136.5
[M]+ 174.03451142 134.2
[M]- 174.03560858 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