CID 73425164

5-bromo-3-methylisothiazole-4-carbonitrile

Structural Information

Molecular Formula
C5H3BrN2S
SMILES
CC1=NSC(=C1C#N)Br
InChI
InChI=1S/C5H3BrN2S/c1-3-4(2-7)5(6)9-8-3/h1H3
InChIKey
SKPLJEJAWCYGIA-UHFFFAOYSA-N
Compound name
5-bromo-3-methyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.92003 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.92731 124.8
[M+Na]+ 224.90925 141.5
[M-H]- 200.91275 129.9
[M+NH4]+ 219.95385 147.0
[M+K]+ 240.88319 130.8
[M+H-H2O]+ 184.91729 118.6
[M+HCOO]- 246.91823 141.9
[M+CH3COO]- 260.93388 192.2
[M+Na-2H]- 222.89470 129.9
[M]+ 201.91948 139.3
[M]- 201.92058 139.3
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.