CID 5911258

Mls000551444

Structural Information

Molecular Formula
C18H22ClNO3
SMILES
CCN(CC)CC1=C2C(=CC(=C1O)Cl)C3=C(CCCC3)C(=O)O2
InChI
InChI=1S/C18H22ClNO3/c1-3-20(4-2)10-14-16(21)15(19)9-13-11-7-5-6-8-12(11)18(22)23-17(13)14/h9,21H,3-8,10H2,1-2H3
InChIKey
NQCHMHDBNXMFRY-UHFFFAOYSA-N
Compound name
2-chloro-4-(diethylaminomethyl)-3-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

335.1288 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13608 177.1
[M+Na]+ 358.11802 185.7
[M-H]- 334.12152 182.9
[M+NH4]+ 353.16262 192.9
[M+K]+ 374.09196 181.8
[M+H-H2O]+ 318.12606 170.6
[M+HCOO]- 380.12700 190.6
[M+CH3COO]- 394.14265 215.3
[M+Na-2H]- 356.10347 180.8
[M]+ 335.12825 182.0
[M]- 335.12935 182.0
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

No patent data available for this compound.