CID 96225

3993-43-9

Structural Information

Molecular Formula
C14H14O3
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2C)OCC=C
InChI
InChI=1S/C14H14O3/c1-4-7-16-12-6-5-11-9(2)8-13(15)17-14(11)10(12)3/h4-6,8H,1,7H2,2-3H3
InChIKey
CWBNOQSQEHMTNZ-UHFFFAOYSA-N
Compound name
4,8-dimethyl-7-prop-2-enoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

230.0943 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.10158 147.2
[M+Na]+ 253.08352 158.3
[M-H]- 229.08702 153.5
[M+NH4]+ 248.12812 166.0
[M+K]+ 269.05746 156.0
[M+H-H2O]+ 213.09156 141.2
[M+HCOO]- 275.09250 170.2
[M+CH3COO]- 289.10815 193.1
[M+Na-2H]- 251.06897 154.3
[M]+ 230.09375 152.9
[M]- 230.09485 152.9
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