CID 166372

72928-49-5

Structural Information

Molecular Formula
C13H20O4
SMILES
CC(C)C1(CCC(=CC1)CCOC=O)OC=O
InChI
InChI=1S/C13H20O4/c1-11(2)13(17-10-15)6-3-12(4-7-13)5-8-16-9-14/h3,9-11H,4-8H2,1-2H3
InChIKey
GWSRKPZGWXNWPF-UHFFFAOYSA-N
Compound name
2-(4-formyloxy-4-propan-2-ylcyclohexen-1-yl)ethyl formate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

240.13615 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14343 154.1
[M+Na]+ 263.12537 159.8
[M-H]- 239.12887 157.0
[M+NH4]+ 258.16997 173.5
[M+K]+ 279.09931 159.0
[M+H-H2O]+ 223.13341 148.6
[M+HCOO]- 285.13435 174.8
[M+CH3COO]- 299.15000 192.0
[M+Na-2H]- 261.11082 157.8
[M]+ 240.13560 157.2
[M]- 240.13670 157.2
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

No patent data available for this compound.