CID 71716

Fpl-52791

Structural Information

Molecular Formula
C18H22O4
SMILES
CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)OC(=CC2=O)C(=O)O
InChI
InChI=1S/C18H22O4/c1-17(2,3)10-7-11-13(19)9-14(16(20)21)22-15(11)12(8-10)18(4,5)6/h7-9H,1-6H3,(H,20,21)
InChIKey
CJTURQGHQPDNDA-UHFFFAOYSA-N
Compound name
6,8-ditert-butyl-4-oxochromene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

50
Patents

302.1518 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.159076 168.3
[M+Na]+ 325.141018 177.6
[M-H]- 301.144524 173.2
[M+NH4]+ 320.185623 183.6
[M+K]+ 341.114958 176.0
[M+H-H2O]+ 285.149060 163.1
[M+HCOO]- 347.150001 184.4
[M+CH3COO]- 361.165651 205.4
[M+Na-2H]- 323.126466 173.8
[M]+ 302.15125142 173.3
[M]- 302.15234858 173.3
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

patents stripe