CID 66610535

Schembl163789

Structural Information

Molecular Formula
C20H17BrO5
SMILES
COC1=C(C=C2C(=C1)C(=CC(=C2C3=CC=C(C=C3)Br)C(=O)OC)O)OC
InChI
InChI=1S/C20H17BrO5/c1-24-17-9-13-14(10-18(17)25-2)19(11-4-6-12(21)7-5-11)15(8-16(13)22)20(23)26-3/h4-10,22H,1-3H3
InChIKey
UHMHZBBAZXSJTH-UHFFFAOYSA-N
Compound name
methyl 1-(4-bromophenyl)-4-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

416.02594 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.03322 188.1
[M+Na]+ 439.01516 199.4
[M-H]- 415.01866 197.3
[M+NH4]+ 434.05976 202.9
[M+K]+ 454.98910 188.8
[M+H-H2O]+ 399.02320 185.8
[M+HCOO]- 461.02414 205.8
[M+CH3COO]- 475.03979 220.1
[M+Na-2H]- 437.00061 190.9
[M]+ 416.02539 212.0
[M]- 416.02649 212.0
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

patents stripe