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]+ 315.02266 161.4
[M+Na]+ 337.00460 172.4
[M-H]- 313.00810 167.7
[M+NH4]+ 332.04920 180.1
[M+K]+ 352.97854 162.3
[M+H-H2O]+ 297.01264 161.1
[M+HCOO]- 359.01358 180.8
[M+CH3COO]- 373.02923 201.1
[M+Na-2H]- 334.99005 166.7
[M]+ 314.01483 184.7
[M]- 314.01593 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.