CID 688917

3-cyano-7-methoxycoumarin

Structural Information

Molecular Formula
C11H7NO3
SMILES
COC1=CC2=C(C=C1)C=C(C(=O)O2)C#N
InChI
InChI=1S/C11H7NO3/c1-14-9-3-2-7-4-8(6-12)11(13)15-10(7)5-9/h2-5H,1H3
InChIKey
GGAFPIBJPYCFGR-UHFFFAOYSA-N
Compound name
7-methoxy-2-oxochromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

56
Patents

201.04259 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.04987 139.8
[M+Na]+ 224.03181 153.0
[M-H]- 200.03531 145.0
[M+NH4]+ 219.07641 157.3
[M+K]+ 240.00575 149.7
[M+H-H2O]+ 184.03985 127.4
[M+HCOO]- 246.04079 159.9
[M+CH3COO]- 260.05644 196.7
[M+Na-2H]- 222.01726 148.1
[M]+ 201.04204 139.0
[M]- 201.04314 139.0
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