CID 214633

4h-1-benzopyran-2-carbonitrile, 3-methyl-4-oxo-

Structural Information

Molecular Formula
C11H7NO2
SMILES
CC1=C(OC2=CC=CC=C2C1=O)C#N
InChI
InChI=1S/C11H7NO2/c1-7-10(6-12)14-9-5-3-2-4-8(9)11(7)13/h2-5H,1H3
InChIKey
VEQYFJSASLNUPK-UHFFFAOYSA-N
Compound name
3-methyl-4-oxochromene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.04768 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05496 137.4
[M+Na]+ 208.03690 150.8
[M-H]- 184.04040 142.7
[M+NH4]+ 203.08150 155.6
[M+K]+ 224.01084 146.9
[M+H-H2O]+ 168.04494 125.3
[M+HCOO]- 230.04588 157.4
[M+CH3COO]- 244.06153 194.8
[M+Na-2H]- 206.02235 145.7
[M]+ 185.04713 135.3
[M]- 185.04823 135.3
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

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