CID 104048420

2-bromo-4-ethynylthiazole

Structural Information

Molecular Formula
C5H2BrNS
SMILES
C#CC1=CSC(=N1)Br
InChI
InChI=1S/C5H2BrNS/c1-2-4-3-8-5(6)7-4/h1,3H
InChIKey
JVFLUNNICQIATO-UHFFFAOYSA-N
Compound name
2-bromo-4-ethynyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

186.90913 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.91641 122.7
[M+Na]+ 209.89835 139.5
[M-H]- 185.90185 126.7
[M+NH4]+ 204.94295 145.1
[M+K]+ 225.87229 128.2
[M+H-H2O]+ 169.90639 117.4
[M+HCOO]- 231.90733 138.0
[M+CH3COO]- 245.92298 138.0
[M+Na-2H]- 207.88380 127.6
[M]+ 186.90858 136.2
[M]- 186.90968 136.2
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