CID 24693592

3-(3-methylthiophen-2-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C8H7NOS
SMILES
CC1=C(SC=C1)C(=O)CC#N
InChI
InChI=1S/C8H7NOS/c1-6-3-5-11-8(6)7(10)2-4-9/h3,5H,2H2,1H3
InChIKey
ADWQCCUVFYGEJW-UHFFFAOYSA-N
Compound name
3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.02484 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.03212 139.5
[M+Na]+ 188.01406 150.9
[M-H]- 164.01756 144.1
[M+NH4]+ 183.05866 160.6
[M+K]+ 203.98800 148.2
[M+H-H2O]+ 148.02210 127.9
[M+HCOO]- 210.02304 155.9
[M+CH3COO]- 224.03869 189.3
[M+Na-2H]- 185.99951 140.6
[M]+ 165.02429 137.4
[M]- 165.02539 137.4
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

No patent data available for this compound.