CID 3051103

3-allyl-4-methyl-7-propargyloxy-cumarin [german]

Structural Information

Molecular Formula
C16H14O3
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC#C)CC=C
InChI
InChI=1S/C16H14O3/c1-4-6-14-11(3)13-8-7-12(18-9-5-2)10-15(13)19-16(14)17/h2,4,7-8,10H,1,6,9H2,3H3
InChIKey
XBVFHMWCCXGPMN-UHFFFAOYSA-N
Compound name
4-methyl-3-prop-2-enyl-7-prop-2-ynoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

254.0943 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10158 155.6
[M+Na]+ 277.08352 170.2
[M+NH4]+ 272.12812 160.0
[M+K]+ 293.05746 159.8
[M-H]- 253.08702 151.1
[M+Na-2H]- 275.06897 158.2
[M]+ 254.09375 155.7
[M]- 254.09485 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe