CID 11094816

Ethyl cyclohexa-1,3-diene-1-carboxylate

Structural Information

Molecular Formula
C9H12O2
SMILES
CCOC(=O)C1=CC=CCC1
InChI
InChI=1S/C9H12O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-4,6H,2,5,7H2,1H3
InChIKey
CWXMXSNBCWFLOY-UHFFFAOYSA-N
Compound name
ethyl cyclohexa-1,3-diene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

152.08372 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.09100 131.3
[M+Na]+ 175.07294 137.7
[M-H]- 151.07644 134.6
[M+NH4]+ 170.11754 152.3
[M+K]+ 191.04688 137.0
[M+H-H2O]+ 135.08098 125.7
[M+HCOO]- 197.08192 154.1
[M+CH3COO]- 211.09757 175.0
[M+Na-2H]- 173.05839 137.3
[M]+ 152.08317 131.2
[M]- 152.08427 131.2
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