CID 4700

3,4-dihydro-3-hydroxy-2,2-dimethyl-4-(3-oxo-cyclopent-1-enyloxy)-2h-1-benzopyran-6-carbonitrile

Structural Information

Molecular Formula
C17H17NO4
SMILES
CC1(C(C(C2=C(O1)C=CC(=C2)C#N)OC3=CC(=O)CC3)O)C
InChI
InChI=1S/C17H17NO4/c1-17(2)16(20)15(21-12-5-4-11(19)8-12)13-7-10(9-18)3-6-14(13)22-17/h3,6-8,15-16,20H,4-5H2,1-2H3
InChIKey
WJBHHTPFTVKZCV-UHFFFAOYSA-N
Compound name
3-hydroxy-2,2-dimethyl-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

299
Patents

299.11575 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 168.1
[M+Na]+ 322.10497 180.1
[M-H]- 298.10847 174.3
[M+NH4]+ 317.14957 184.8
[M+K]+ 338.07891 173.8
[M+H-H2O]+ 282.11301 156.1
[M+HCOO]- 344.11395 183.3
[M+CH3COO]- 358.12960 211.5
[M+Na-2H]- 320.09042 170.4
[M]+ 299.11520 164.5
[M]- 299.11630 164.5
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

No patent data available for this compound.