CID 22032729

2-(bromomethyl)-1,3-thiazole-4-carbonitrile

Structural Information

Molecular Formula
C5H3BrN2S
SMILES
C1=C(N=C(S1)CBr)C#N
InChI
InChI=1S/C5H3BrN2S/c6-1-5-8-4(2-7)3-9-5/h3H,1H2
InChIKey
BVHJWNRMSBGEKD-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-1,3-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

201.92003 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.927306 125.2
[M+Na]+ 224.909248 141.3
[M-H]- 200.912754 130.0
[M+NH4]+ 219.953853 147.2
[M+K]+ 240.883188 130.6
[M+H-H2O]+ 184.917290 118.9
[M+HCOO]- 246.918231 142.4
[M+CH3COO]- 260.933881 191.3
[M+Na-2H]- 222.894696 130.9
[M]+ 201.91948142 139.5
[M]- 201.92057858 139.5
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

patents stripe