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]+ 201.09100 140.2
[M+Na]+ 223.07294 150.1
[M-H]- 199.07644 145.9
[M+NH4]+ 218.11754 159.7
[M+K]+ 239.04688 147.3
[M+H-H2O]+ 183.08098 134.2
[M+HCOO]- 245.08192 163.4
[M+CH3COO]- 259.09757 184.9
[M+Na-2H]- 221.05839 149.1
[M]+ 200.08317 143.2
[M]- 200.08427 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.