CID 2776454

4-[4-(bromomethyl)phenyl]-1,2,3-thiadiazole

Structural Information

Molecular Formula

C₉H₇BrN₂S

SMILES

C1=CC(=CC=C1CBr)C2=CSN=N2

InChI

InChI=1S/C9H7BrN2S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5H2

InChIKey

DGHQOPZIGDRUIT-UHFFFAOYSA-N

Compound name

4-[4-(bromomethyl)phenyl]thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 207
Patents: 253.95132 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]+	254.958596	136.8
[M+Na]+	276.940538	151.0
[M-H]-	252.944044	144.7
[M+NH4]+	271.985143	158.0
[M+K]+	292.914478	139.4
[M+H-H2O]+	236.948580	136.9
[M+HCOO]-	298.949521	154.5
[M+CH3COO]-	312.965171	152.9
[M+Na-2H]-	274.925986	142.9
[M]+	253.95077142	157.7
[M]-	253.95186858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe