CID 64085330

4-(thiophen-3-yl)butanenitrile

Structural Information

Molecular Formula
C8H9NS
SMILES
C1=CSC=C1CCCC#N
InChI
InChI=1S/C8H9NS/c9-5-2-1-3-8-4-6-10-7-8/h4,6-7H,1-3H2
InChIKey
OBBXIVWULHMUBX-UHFFFAOYSA-N
Compound name
4-thiophen-3-ylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

151.04558 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.05286 135.3
[M+Na]+ 174.03480 146.2
[M-H]- 150.03830 139.5
[M+NH4]+ 169.07940 156.9
[M+K]+ 190.00874 143.1
[M+H-H2O]+ 134.04284 123.5
[M+HCOO]- 196.04378 152.3
[M+CH3COO]- 210.05943 186.8
[M+Na-2H]- 172.02025 138.1
[M]+ 151.04503 132.9
[M]- 151.04613 132.9
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