CID 83669412

2-(1,4-oxathian-2-yl)acetic acid

Structural Information

Molecular Formula
C6H10O3S
SMILES
C1CSCC(O1)CC(=O)O
InChI
InChI=1S/C6H10O3S/c7-6(8)3-5-4-10-2-1-9-5/h5H,1-4H2,(H,7,8)
InChIKey
UNUOQPWHUPOJRN-UHFFFAOYSA-N
Compound name
2-(1,4-oxathian-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

162.03506 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.04234 131.5
[M+Na]+ 185.02428 136.6
[M-H]- 161.02778 133.8
[M+NH4]+ 180.06888 150.3
[M+K]+ 200.99822 136.6
[M+H-H2O]+ 145.03232 126.3
[M+HCOO]- 207.03326 145.0
[M+CH3COO]- 221.04891 170.6
[M+Na-2H]- 183.00973 134.4
[M]+ 162.03451 129.9
[M]- 162.03561 129.9
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

No patent data available for this compound.