CID 11019359

3,3,5,7,7-pentamethyl-1,2,4-trioxepane

Structural Information

Molecular Formula
C9H18O3
SMILES
CC1CC(OOC(O1)(C)C)(C)C
InChI
InChI=1S/C9H18O3/c1-7-6-8(2,3)11-12-9(4,5)10-7/h7H,6H2,1-5H3
InChIKey
DALNRYLBTOJSOH-UHFFFAOYSA-N
Compound name
3,3,5,7,7-pentamethyl-1,2,4-trioxepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2167
Patents

174.1256 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.13288 127.4
[M+Na]+ 197.11482 133.2
[M-H]- 173.11832 134.1
[M+NH4]+ 192.15942 146.5
[M+K]+ 213.08876 139.9
[M+H-H2O]+ 157.12286 123.9
[M+HCOO]- 219.12380 144.7
[M+CH3COO]- 233.13945 182.5
[M+Na-2H]- 195.10027 136.7
[M]+ 174.12505 127.2
[M]- 174.12615 127.2
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