CID 122163970

3-bromo-4-nitro-1,2-thiazole

Structural Information

Molecular Formula
C3HBrN2O2S
SMILES
C1=C(C(=NS1)Br)[N+](=O)[O-]
InChI
InChI=1S/C3HBrN2O2S/c4-3-2(6(7)8)1-9-5-3/h1H
InChIKey
URSKGLODXRZCTH-UHFFFAOYSA-N
Compound name
3-bromo-4-nitro-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

207.89421 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.901486 125.2
[M+Na]+ 230.883428 138.7
[M-H]- 206.886934 131.6
[M+NH4]+ 225.928033 148.2
[M+K]+ 246.857368 124.6
[M+H-H2O]+ 190.891470 129.7
[M+HCOO]- 252.892411 145.0
[M+CH3COO]- 266.908061 173.6
[M+Na-2H]- 228.868876 133.1
[M]+ 207.89366142 144.3
[M]- 207.89475858 144.3
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

patents stripe