CID 21750324

4-bromo-3-methylisothiazole

Structural Information

Molecular Formula
C4H4BrNS
SMILES
CC1=NSC=C1Br
InChI
InChI=1S/C4H4BrNS/c1-3-4(5)2-7-6-3/h2H,1H3
InChIKey
IXHNFDZCYLIMQS-UHFFFAOYSA-N
Compound name
4-bromo-3-methyl-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

176.92477 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.93205 120.8
[M+Na]+ 199.91399 124.0
[M+NH4]+ 194.95859 127.0
[M+K]+ 215.88793 124.1
[M-H]- 175.91749 121.3
[M+Na-2H]- 197.89944 124.3
[M]+ 176.92422 120.6
[M]- 176.92532 120.6
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