CID 167719451

3-(bromomethyl)-5-nitro-1,2-thiazole

Structural Information

Molecular Formula
C4H3BrN2O2S
SMILES
C1=C(SN=C1CBr)[N+](=O)[O-]
InChI
InChI=1S/C4H3BrN2O2S/c5-2-3-1-4(7(8)9)10-6-3/h1H,2H2
InChIKey
DAVRQNGRPDHDEH-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-5-nitro-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.90987 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.91715 129.9
[M+Na]+ 244.89909 142.9
[M-H]- 220.90259 136.1
[M+NH4]+ 239.94369 152.4
[M+K]+ 260.87303 128.6
[M+H-H2O]+ 204.90713 134.2
[M+HCOO]- 266.90807 149.3
[M+CH3COO]- 280.92372 176.4
[M+Na-2H]- 242.88454 137.2
[M]+ 221.90932 149.3
[M]- 221.91042 149.3
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

No patent data available for this compound.