CID 5200358

4-bromo-isothiazole

Structural Information

Molecular Formula
C3H2BrNS
SMILES
C1=C(C=NS1)Br
InChI
InChI=1S/C3H2BrNS/c4-3-1-5-6-2-3/h1-2H
InChIKey
XAGKUQWKQVTDSK-UHFFFAOYSA-N
Compound name
4-bromo-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

370
Patents

162.90913 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.91641 114.8
[M+Na]+ 185.89835 129.3
[M-H]- 161.90185 121.1
[M+NH4]+ 180.94295 140.6
[M+K]+ 201.87229 119.4
[M+H-H2O]+ 145.90639 116.1
[M+HCOO]- 207.90733 133.8
[M+CH3COO]- 221.92298 171.5
[M+Na-2H]- 183.88380 122.1
[M]+ 162.90858 134.9
[M]- 162.90968 134.9
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