CID 155896593

23982-52-7

Structural Information

Molecular Formula
C16H17BrO5
SMILES
CCOC(=O)COC1=CC2=C(C=C1)C(=C(C(=O)O2)CCBr)C
InChI
InChI=1S/C16H17BrO5/c1-3-20-15(18)9-21-11-4-5-12-10(2)13(6-7-17)16(19)22-14(12)8-11/h4-5,8H,3,6-7,9H2,1-2H3
InChIKey
TWVQSMDFFNLBDF-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(2-bromoethyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

368.02594 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.03322 174.0
[M+Na]+ 391.01516 185.7
[M-H]- 367.01866 181.8
[M+NH4]+ 386.05976 190.4
[M+K]+ 406.98910 176.3
[M+H-H2O]+ 351.02320 172.7
[M+HCOO]- 413.02414 192.8
[M+CH3COO]- 427.03979 212.0
[M+Na-2H]- 389.00061 179.3
[M]+ 368.02539 200.3
[M]- 368.02649 200.3
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