CID 57441007

2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile

Structural Information

Molecular Formula
C8H8N2OS
SMILES
CC(C)(C#N)C1=NC=C(S1)C=O
InChI
InChI=1S/C8H8N2OS/c1-8(2,5-9)7-10-3-6(4-11)12-7/h3-4H,1-2H3
InChIKey
IVVXYSDKQBNZQB-UHFFFAOYSA-N
Compound name
2-(5-formyl-1,3-thiazol-2-yl)-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

180.03574 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04302 144.0
[M+Na]+ 203.02496 155.4
[M-H]- 179.02846 147.1
[M+NH4]+ 198.06956 163.3
[M+K]+ 218.99890 153.3
[M+H-H2O]+ 163.03300 131.7
[M+HCOO]- 225.03394 158.6
[M+CH3COO]- 239.04959 191.1
[M+Na-2H]- 201.01041 146.4
[M]+ 180.03519 142.2
[M]- 180.03629 142.2
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