CID 74788497

519003-04-4

Structural Information

Molecular Formula

C₉H₁₃BrN₂O₂S

SMILES

CC(C)(C)OC(=O)NCC1=CN=C(S1)Br

InChI

InChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12-5-6-4-11-7(10)15-6/h4H,5H2,1-3H3,(H,12,13)

InChIKey

YKVJDNHDCQSTFN-UHFFFAOYSA-N

Compound name

tert-butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 291.9881 Da
Monoisotopic Mass: 2.5
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]+	292.99538	152.6
[M+Na]+	314.97732	164.3
[M-H]-	290.98082	158.2
[M+NH4]+	310.02192	173.1
[M+K]+	330.95126	153.3
[M+H-H2O]+	274.98536	152.2
[M+HCOO]-	336.98630	168.5
[M+CH3COO]-	351.00195	195.7
[M+Na-2H]-	312.96277	156.5
[M]+	291.98755	174.7
[M]-	291.98865	174.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe