CID 57432003

729590-69-6

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂S

SMILES

CCOC(=O)C1CCCC2=C1N=C(S2)Br

InChI

InChI=1S/C10H12BrNO2S/c1-2-14-9(13)6-4-3-5-7-8(6)12-10(11)15-7/h6H,2-5H2,1H3

InChIKey

GVFHKLWRMWXOLM-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 288.9772 Da
Monoisotopic Mass: 3.0
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]+	289.98448	150.6
[M+Na]+	311.96642	162.6
[M-H]-	287.96992	156.7
[M+NH4]+	307.01102	172.5
[M+K]+	327.94036	151.9
[M+H-H2O]+	271.97446	151.4
[M+HCOO]-	333.97540	164.1
[M+CH3COO]-	347.99105	194.1
[M+Na-2H]-	309.95187	153.5
[M]+	288.97665	171.5
[M]-	288.97775	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe