CID 45789723

1-boc-4-bromopyrazole

Structural Information

Molecular Formula

C₈H₁₁BrN₂O₂

SMILES

CC(C)(C)OC(=O)N1C=C(C=N1)Br

InChI

InChI=1S/C8H11BrN2O2/c1-8(2,3)13-7(12)11-5-6(9)4-10-11/h4-5H,1-3H3

InChIKey

IQEFCRDQVLIADR-UHFFFAOYSA-N

Compound name

tert-butyl 4-bromopyrazole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 191
Patents: 246.0004 Da
Monoisotopic Mass: 2.2
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]+	247.007676	146.5
[M+Na]+	268.989618	159.1
[M-H]-	244.993124	150.9
[M+NH4]+	264.034223	167.2
[M+K]+	284.963558	149.6
[M+H-H2O]+	228.997660	146.3
[M+HCOO]-	290.998601	165.4
[M+CH3COO]-	305.014251	187.4
[M+Na-2H]-	266.975066	152.8
[M]+	245.99985142	167.4
[M]-	246.00094858	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe