CID 5282258

3-bromo-2z-heptenoic acid

Structural Information

Molecular Formula

C₇H₁₁BrO₂

SMILES

CCCC/C(=C/C(=O)O)/Br

InChI

InChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-

InChIKey

ZWQSWMXYEPWSRT-WAYWQWQTSA-N

Compound name

(Z)-3-bromohept-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 205.99425 Da
Monoisotopic Mass: 2.4
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]+	207.001526	138.9
[M+Na]+	228.983468	148.9
[M-H]-	204.986974	140.5
[M+NH4]+	224.028073	160.7
[M+K]+	244.957408	138.1
[M+H-H2O]+	188.991510	139.6
[M+HCOO]-	250.992451	157.3
[M+CH3COO]-	265.008101	181.3
[M+Na-2H]-	226.968916	143.5
[M]+	205.99370142	157.0
[M]-	205.99479858	157.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.