CID 4634717

(2-bromoethyl)(2-'formyl-4'-aminophenyl) acetate

Structural Information

Molecular Formula
C11H12BrNO3
SMILES
C1=CC(=C(C=C1N)C=O)CC(=O)OCCBr
InChI
InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2
InChIKey
SMKXVWWBCFWRMP-UHFFFAOYSA-N
Compound name
2-bromoethyl 2-(4-amino-2-formylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.00006 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.00734 154.0
[M+Na]+ 307.98928 164.5
[M-H]- 283.99278 159.6
[M+NH4]+ 303.03388 172.9
[M+K]+ 323.96322 153.1
[M+H-H2O]+ 267.99732 152.7
[M+HCOO]- 329.99826 175.5
[M+CH3COO]- 344.01391 197.9
[M+Na-2H]- 305.97473 158.6
[M]+ 284.99951 174.0
[M]- 285.00061 174.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.