CID 10942499

2-(thiophen-2-yl)propanenitrile

Structural Information

Molecular Formula
C7H7NS
SMILES
CC(C#N)C1=CC=CS1
InChI
InChI=1S/C7H7NS/c1-6(5-8)7-3-2-4-9-7/h2-4,6H,1H3
InChIKey
QTOABKRIUPTTPQ-UHFFFAOYSA-N
Compound name
2-thiophen-2-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

137.02992 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.03720 133.1
[M+Na]+ 160.01914 144.1
[M-H]- 136.02264 137.6
[M+NH4]+ 155.06374 155.1
[M+K]+ 175.99308 141.7
[M+H-H2O]+ 120.02718 121.5
[M+HCOO]- 182.02812 149.4
[M+CH3COO]- 196.04377 184.8
[M+Na-2H]- 158.00459 135.2
[M]+ 137.02937 129.8
[M]- 137.03047 129.8
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