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]+ 300.123026 168.1
[M+Na]+ 322.104968 180.1
[M-H]- 298.108474 174.3
[M+NH4]+ 317.149573 184.8
[M+K]+ 338.078908 173.8
[M+H-H2O]+ 282.113010 156.1
[M+HCOO]- 344.113951 183.3
[M+CH3COO]- 358.129601 211.5
[M+Na-2H]- 320.090416 170.4
[M]+ 299.11520142 164.5
[M]- 299.11629858 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

literature stripe

Patent stripe

patents stripe