CID 66643481

2-(2-bromo-1,3-thiazol-4-yl)acetonitrile

Structural Information

Molecular Formula
C5H3BrN2S
SMILES
C1=C(N=C(S1)Br)CC#N
InChI
InChI=1S/C5H3BrN2S/c6-5-8-4(1-2-7)3-9-5/h3H,1H2
InChIKey
SDZVWJBEDJCDLZ-UHFFFAOYSA-N
Compound name
2-(2-bromo-1,3-thiazol-4-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

201.92003 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.92731 125.2
[M+Na]+ 224.90925 141.3
[M-H]- 200.91275 130.0
[M+NH4]+ 219.95385 147.2
[M+K]+ 240.88319 130.6
[M+H-H2O]+ 184.91729 118.9
[M+HCOO]- 246.91823 142.4
[M+CH3COO]- 260.93388 191.3
[M+Na-2H]- 222.89470 130.9
[M]+ 201.91948 139.5
[M]- 201.92058 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