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]+ 166.032116 139.5
[M+Na]+ 188.014058 150.9
[M-H]- 164.017564 144.1
[M+NH4]+ 183.058663 160.6
[M+K]+ 203.987998 148.2
[M+H-H2O]+ 148.022100 127.9
[M+HCOO]- 210.023041 155.9
[M+CH3COO]- 224.038691 189.3
[M+Na-2H]- 185.999506 140.6
[M]+ 165.02429142 137.4
[M]- 165.02538858 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.