CID 17780173

2-(6-methyl-1,4-dioxan-2-yl)acetic acid

Structural Information

Molecular Formula
C7H12O4
SMILES
CC1COCC(O1)CC(=O)O
InChI
InChI=1S/C7H12O4/c1-5-3-10-4-6(11-5)2-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKey
DULDIFHRRJDMTR-UHFFFAOYSA-N
Compound name
2-(6-methyl-1,4-dioxan-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.07356 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.080836 132.3
[M+Na]+ 183.062778 138.0
[M-H]- 159.066284 135.5
[M+NH4]+ 178.107383 149.6
[M+K]+ 199.036718 140.1
[M+H-H2O]+ 143.070820 127.1
[M+HCOO]- 205.071761 149.9
[M+CH3COO]- 219.087411 173.3
[M+Na-2H]- 181.048226 138.3
[M]+ 160.07301142 131.5
[M]- 160.07410858 131.5
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.