CID 11424498

1196-90-3

Structural Information

Molecular Formula

C₇H₈BrNO₂

SMILES

CN1C=C(C=C1C(=O)OC)Br

InChI

InChI=1S/C7H8BrNO2/c1-9-4-5(8)3-6(9)7(10)11-2/h3-4H,1-2H3

InChIKey

XYZFZMSLKMPMGW-UHFFFAOYSA-N

Compound name

methyl 4-bromo-1-methylpyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 216.97385 Da
Monoisotopic Mass: 1.5
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]+	217.981126	137.0
[M+Na]+	239.963068	150.3
[M-H]-	215.966574	142.8
[M+NH4]+	235.007673	160.1
[M+K]+	255.937008	140.8
[M+H-H2O]+	199.971110	137.2
[M+HCOO]-	261.972051	158.9
[M+CH3COO]-	275.987701	184.1
[M+Na-2H]-	237.948516	142.5
[M]+	216.97330142	158.0
[M]-	216.97439858	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe