CID 90283229

Oxepane-2-carboxylic acid

Structural Information

Molecular Formula
C7H12O3
SMILES
C1CCC(OCC1)C(=O)O
InChI
InChI=1S/C7H12O3/c8-7(9)6-4-2-1-3-5-10-6/h6H,1-5H2,(H,8,9)
InChIKey
LUATUHNLPQDDPN-UHFFFAOYSA-N
Compound name
oxepane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

144.07864 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 123.0
[M+Na]+ 167.06786 125.7
[M-H]- 143.07136 126.2
[M+NH4]+ 162.11246 140.6
[M+K]+ 183.04180 130.8
[M+H-H2O]+ 127.07590 118.6
[M+HCOO]- 189.07684 140.7
[M+CH3COO]- 203.09249 172.2
[M+Na-2H]- 165.05331 128.6
[M]+ 144.07809 116.6
[M]- 144.07919 116.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe