CID 118201

Ethyl safranate

Structural Information

Molecular Formula
C12H18O2
SMILES
CCOC(=O)C1=C(C=CCC1(C)C)C
InChI
InChI=1S/C12H18O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h6-7H,5,8H2,1-4H3
InChIKey
KYEZYLFPHRVFBF-UHFFFAOYSA-N
Compound name
ethyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

580
Patents

194.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 141.9
[M+Na]+ 217.11990 150.0
[M-H]- 193.12340 146.0
[M+NH4]+ 212.16450 164.1
[M+K]+ 233.09384 148.9
[M+H-H2O]+ 177.12794 137.3
[M+HCOO]- 239.12888 163.8
[M+CH3COO]- 253.14453 185.9
[M+Na-2H]- 215.10535 146.4
[M]+ 194.13013 144.2
[M]- 194.13123 144.2
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

patents stripe