CID 11722547

156237-78-4

Structural Information

Molecular Formula

C₁₁H₁₄BrNO₄

SMILES

CC(C)(C)OC(=O)N1C=C(C=C1C(=O)OC)Br

InChI

InChI=1S/C11H14BrNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h5-6H,1-4H3

InChIKey

BLWTUIPDLAVPHI-UHFFFAOYSA-N

Compound name

1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 303.01062 Da
Monoisotopic Mass: 2.8
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]+	304.01790	160.0
[M+Na]+	325.99984	171.8
[M-H]-	302.00334	165.6
[M+NH4]+	321.04444	179.8
[M+K]+	341.97378	162.7
[M+H-H2O]+	286.00788	160.0
[M+HCOO]-	348.00882	178.7
[M+CH3COO]-	362.02447	197.5
[M+Na-2H]-	323.98529	163.3
[M]+	303.01007	183.0
[M]-	303.01117	183.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe