CID 86646433

5-formyl-4-methylthiophene-2-carbonitrile

Structural Information

Molecular Formula
C7H5NOS
SMILES
CC1=C(SC(=C1)C#N)C=O
InChI
InChI=1S/C7H5NOS/c1-5-2-6(3-8)10-7(5)4-9/h2,4H,1H3
InChIKey
AVAKPKWMFBJHGM-UHFFFAOYSA-N
Compound name
5-formyl-4-methylthiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

151.00919 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.016466 133.3
[M+Na]+ 173.998408 146.1
[M-H]- 150.001914 138.4
[M+NH4]+ 169.043013 155.3
[M+K]+ 189.972348 143.4
[M+H-H2O]+ 134.006450 122.2
[M+HCOO]- 196.007391 150.9
[M+CH3COO]- 210.023041 186.9
[M+Na-2H]- 171.983856 135.4
[M]+ 151.00864142 131.9
[M]- 151.00973858 131.9
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