CID 22262495

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

Structural Information

Molecular Formula
C3HBrN2O2S
SMILES
C1=C(N=C(S1)Br)[N+](=O)[O-]
InChI
InChI=1S/C3HBrN2O2S/c4-3-5-2(1-9-3)6(7)8/h1H
InChIKey
KVRSJMFCNVKNQT-UHFFFAOYSA-N
Compound name
2-bromo-4-nitro-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

207.89421 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.90149 125.2
[M+Na]+ 230.88343 138.7
[M-H]- 206.88693 131.6
[M+NH4]+ 225.92803 148.2
[M+K]+ 246.85737 124.6
[M+H-H2O]+ 190.89147 129.7
[M+HCOO]- 252.89241 145.0
[M+CH3COO]- 266.90806 173.6
[M+Na-2H]- 228.86888 133.1
[M]+ 207.89366 144.3
[M]- 207.89476 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

literature stripe

Patent stripe

patents stripe