CID 155820502

2460748-92-7

Structural Information

Molecular Formula

C₇H₉BrN₂O₂S

SMILES

COC(=O)CCCC1=NN=C(S1)Br

InChI

InChI=1S/C7H9BrN2O2S/c1-12-6(11)4-2-3-5-9-10-7(8)13-5/h2-4H2,1H3

InChIKey

YWSQMGWPKMPUQU-UHFFFAOYSA-N

Compound name

methyl 4-(5-bromo-1,3,4-thiadiazol-2-yl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.95682 Da
Monoisotopic Mass: 1.9
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]+	264.964096	140.0
[M+Na]+	286.946038	153.2
[M-H]-	262.949544	144.6
[M+NH4]+	281.990643	160.6
[M+K]+	302.919978	142.8
[M+H-H2O]+	246.954080	139.7
[M+HCOO]-	308.955021	156.1
[M+CH3COO]-	322.970671	189.1
[M+Na-2H]-	284.931486	143.8
[M]+	263.95627142	163.5
[M]-	263.95736858	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.