CID 54689765

6-chloro-3-[(e)-3-(4-dimethylaminophenyl)prop-2-enoyl]-4-hydroxy-7-methyl-chromen-2-one

Structural Information

Molecular Formula
C21H18ClNO4
SMILES
CC1=CC2=C(C=C1Cl)C(=C(C(=O)O2)C(=O)/C=C/C3=CC=C(C=C3)N(C)C)O
InChI
InChI=1S/C21H18ClNO4/c1-12-10-18-15(11-16(12)22)20(25)19(21(26)27-18)17(24)9-6-13-4-7-14(8-5-13)23(2)3/h4-11,25H,1-3H3/b9-6+
InChIKey
ZSBBNGMKZJTFCB-RMKNXTFCSA-N
Compound name
6-chloro-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxy-7-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.09244 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.09972 189.1
[M+Na]+ 406.08166 199.4
[M-H]- 382.08516 198.3
[M+NH4]+ 401.12626 201.7
[M+K]+ 422.05560 194.9
[M+H-H2O]+ 366.08970 181.4
[M+HCOO]- 428.09064 205.6
[M+CH3COO]- 442.10629 224.0
[M+Na-2H]- 404.06711 190.6
[M]+ 383.09189 196.5
[M]- 383.09299 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.