CID 165656696

2751703-98-5

Structural Information

Molecular Formula
C13H15BrO4
SMILES
CC(C)(C)OC(=O)COC1=CC(=CC(=C1)C=O)Br
InChI
InChI=1S/C13H15BrO4/c1-13(2,3)18-12(16)8-17-11-5-9(7-15)4-10(14)6-11/h4-7H,8H2,1-3H3
InChIKey
DQRJWNNZVIRTQC-UHFFFAOYSA-N
Compound name
tert-butyl 2-(3-bromo-5-formylphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.01538 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.022656 161.4
[M+Na]+ 337.004598 172.4
[M-H]- 313.008104 167.7
[M+NH4]+ 332.049203 180.1
[M+K]+ 352.978538 162.3
[M+H-H2O]+ 297.012640 161.1
[M+HCOO]- 359.013581 180.8
[M+CH3COO]- 373.029231 201.1
[M+Na-2H]- 334.990046 166.7
[M]+ 314.01483142 184.7
[M]- 314.01592858 184.7
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.