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: 14
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]+	292.995376	152.6
[M+Na]+	314.977318	164.3
[M-H]-	290.980824	158.2
[M+NH4]+	310.021923	173.1
[M+K]+	330.951258	153.3
[M+H-H2O]+	274.985360	152.2
[M+HCOO]-	336.986301	168.5
[M+CH3COO]-	351.001951	195.7
[M+Na-2H]-	312.962766	156.5
[M]+	291.98755142	174.7
[M]-	291.98864858	174.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe