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]+ 181.043016 144.0
[M+Na]+ 203.024958 155.4
[M-H]- 179.028464 147.1
[M+NH4]+ 198.069563 163.3
[M+K]+ 218.998898 153.3
[M+H-H2O]+ 163.033000 131.7
[M+HCOO]- 225.033941 158.6
[M+CH3COO]- 239.049591 191.1
[M+Na-2H]- 201.010406 146.4
[M]+ 180.03519142 142.2
[M]- 180.03628858 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