CID 10041180

3-(bromomethyl)benzoic acid n-succinimidylester

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₄

SMILES

C1CC(=O)N(C1=O)OC(=O)C2=CC=CC(=C2)CBr

InChI

InChI=1S/C12H10BrNO4/c13-7-8-2-1-3-9(6-8)12(17)18-14-10(15)4-5-11(14)16/h1-3,6H,4-5,7H2

InChIKey

BHXBPWLMEXGVCV-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 3-(bromomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 310.9793 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.986576	159.0
[M+Na]+	333.968518	170.3
[M-H]-	309.972024	167.1
[M+NH4]+	329.013123	177.8
[M+K]+	349.942458	159.9
[M+H-H2O]+	293.976560	158.2
[M+HCOO]-	355.977501	178.7
[M+CH3COO]-	369.993151	198.1
[M+Na-2H]-	331.953966	161.7
[M]+	310.97875142	178.5
[M]-	310.97984858	178.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe