CID 11022721

Methyl 12-bromododecanoate

Structural Information

Molecular Formula

C₁₃H₂₅BrO₂

SMILES

COC(=O)CCCCCCCCCCCBr

InChI

InChI=1S/C13H25BrO2/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h2-12H2,1H3

InChIKey

QNXOHINFQALBQN-UHFFFAOYSA-N

Compound name

methyl 12-bromododecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 166
Patents: 292.1038 Da
Monoisotopic Mass: 5.1
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]+	293.11108	166.7
[M+Na]+	315.09302	174.7
[M-H]-	291.09652	168.4
[M+NH4]+	310.13762	186.0
[M+K]+	331.06696	163.5
[M+H-H2O]+	275.10106	165.9
[M+HCOO]-	337.10200	185.4
[M+CH3COO]-	351.11765	200.8
[M+Na-2H]-	313.07847	169.8
[M]+	292.10325	190.0
[M]-	292.10435	190.0

Literature stripe

literature stripe

Patent stripe

patents stripe