CID 2841561

2-(7-oxo-2,3-dihydro-7h-furo[3,2-g]chromen-2-yl)propan-2-yl benzoate

Structural Information

Molecular Formula
C21H18O5
SMILES
CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H18O5/c1-21(2,26-20(23)13-6-4-3-5-7-13)18-11-15-10-14-8-9-19(22)25-16(14)12-17(15)24-18/h3-10,12,18H,11H2,1-2H3
InChIKey
VIPXLQMQEIDXMH-UHFFFAOYSA-N
Compound name
2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

350.11542 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.122696 179.8
[M+Na]+ 373.104638 188.0
[M-H]- 349.108144 189.9
[M+NH4]+ 368.149243 193.7
[M+K]+ 389.078578 186.9
[M+H-H2O]+ 333.112680 172.9
[M+HCOO]- 395.113621 197.3
[M+CH3COO]- 409.129271 212.3
[M+Na-2H]- 371.090086 185.6
[M]+ 350.11487142 185.0
[M]- 350.11596858 185.0
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