CID 12604

Carbocromen

Structural Information

Molecular Formula
C20H27NO5
SMILES
CCN(CC)CCC1=C(C2=C(C=C(C=C2)OCC(=O)OCC)OC1=O)C
InChI
InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3
InChIKey
KLOIYEQEVSIOOO-UHFFFAOYSA-N
Compound name
ethyl 2-[3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

203
References

8111
Patents

361.18893 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.196206 187.3
[M+Na]+ 384.178148 194.1
[M-H]- 360.181654 193.6
[M+NH4]+ 379.222753 200.5
[M+K]+ 400.152088 193.7
[M+H-H2O]+ 344.186190 178.8
[M+HCOO]- 406.187131 208.8
[M+CH3COO]- 420.202781 224.0
[M+Na-2H]- 382.163596 189.4
[M]+ 361.18838142 197.6
[M]- 361.18947858 197.6
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