CID 129972947

1353853-97-0

Structural Information

Molecular Formula
C6H4BrN3S
SMILES
C1=C(C=NN1C2=CSC=N2)Br
InChI
InChI=1S/C6H4BrN3S/c7-5-1-9-10(2-5)6-3-11-4-8-6/h1-4H
InChIKey
NBVIMCUBPQPBSA-UHFFFAOYSA-N
Compound name
4-(4-bromopyrazol-1-yl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.93092 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.938196 128.5
[M+Na]+ 251.920138 145.4
[M-H]- 227.923644 136.4
[M+NH4]+ 246.964743 151.4
[M+K]+ 267.894078 135.0
[M+H-H2O]+ 211.928180 128.9
[M+HCOO]- 273.929121 148.3
[M+CH3COO]- 287.944771 146.0
[M+Na-2H]- 249.905586 134.3
[M]+ 228.93037142 151.1
[M]- 228.93146858 151.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.