CID 21602037

(z)-3-(1-butenyl)-1h-2-benzopyran-1-one

Structural Information

Molecular Formula
C13H12O2
SMILES
CC/C=C\C1=CC2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C13H12O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h3-9H,2H2,1H3/b7-3-
InChIKey
DHKBMMCQVXFEJY-CLTKARDFSA-N
Compound name
3-[(Z)-but-1-enyl]isochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.08372 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.090996 140.2
[M+Na]+ 223.072938 150.1
[M-H]- 199.076444 145.9
[M+NH4]+ 218.117543 159.7
[M+K]+ 239.046878 147.3
[M+H-H2O]+ 183.080980 134.2
[M+HCOO]- 245.081921 163.4
[M+CH3COO]- 259.097571 184.9
[M+Na-2H]- 221.058386 149.1
[M]+ 200.08317142 143.2
[M]- 200.08426858 143.2
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

No patent data available for this compound.