CID 5373603

3-propylidenephthalide

Structural Information

Molecular Formula
C11H10O2
SMILES
CC/C=C\1/C2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5-
InChIKey
NGSZDVVHIGAMOJ-YHYXMXQVSA-N
Compound name
(3Z)-3-propylidene-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

1138
Patents

174.06808 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.07536 134.2
[M+Na]+ 197.05730 143.8
[M-H]- 173.06080 139.8
[M+NH4]+ 192.10190 156.5
[M+K]+ 213.03124 141.7
[M+H-H2O]+ 157.06534 129.4
[M+HCOO]- 219.06628 157.3
[M+CH3COO]- 233.08193 179.0
[M+Na-2H]- 195.04275 140.7
[M]+ 174.06753 135.7
[M]- 174.06863 135.7
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