CID 2740075

69879-30-7

Structural Information

Molecular Formula
C7H5NOS
SMILES
C1=CSC=C1C(=O)CC#N
InChI
InChI=1S/C7H5NOS/c8-3-1-7(9)6-2-4-10-5-6/h2,4-5H,1H2
InChIKey
IWPZODDPZNLDAM-UHFFFAOYSA-N
Compound name
3-oxo-3-thiophen-3-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

354
Patents

151.00919 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.016466 136.4
[M+Na]+ 173.998408 147.4
[M-H]- 150.001914 140.8
[M+NH4]+ 169.043013 157.7
[M+K]+ 189.972348 144.9
[M+H-H2O]+ 134.006450 124.6
[M+HCOO]- 196.007391 153.0
[M+CH3COO]- 210.023041 185.6
[M+Na-2H]- 171.983856 138.4
[M]+ 151.00864142 133.6
[M]- 151.00973858 133.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe