CID 10822798

170856-55-0

Structural Information

Molecular Formula
C13H16O3
SMILES
CCOC(=O)CC1C2=CC=CC=C2CCO1
InChI
InChI=1S/C13H16O3/c1-2-15-13(14)9-12-11-6-4-3-5-10(11)7-8-16-12/h3-6,12H,2,7-9H2,1H3
InChIKey
WXCSEPMUDFZOST-UHFFFAOYSA-N
Compound name
ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

220.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 148.0
[M+Na]+ 243.09916 154.0
[M-H]- 219.10266 152.5
[M+NH4]+ 238.14376 166.0
[M+K]+ 259.07310 153.3
[M+H-H2O]+ 203.10720 141.5
[M+HCOO]- 265.10814 167.2
[M+CH3COO]- 279.12379 188.1
[M+Na-2H]- 241.08461 154.3
[M]+ 220.10939 149.1
[M]- 220.11049 149.1
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