CID 5463349

6041-28-7

Structural Information

Molecular Formula
C7H5NS
SMILES
C1=CSC(=C1)/C=C/C#N
InChI
InChI=1S/C7H5NS/c8-5-1-3-7-4-2-6-9-7/h1-4,6H/b3-1+
InChIKey
CONLQGNBFRQUBX-HNQUOIGGSA-N
Compound name
(E)-3-thiophen-2-ylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

135.01427 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.02155 132.2
[M+Na]+ 158.00349 143.9
[M-H]- 134.00699 136.7
[M+NH4]+ 153.04809 154.4
[M+K]+ 173.97743 140.5
[M+H-H2O]+ 118.01153 120.7
[M+HCOO]- 180.01247 149.7
[M+CH3COO]- 194.02812 182.6
[M+Na-2H]- 155.98894 135.3
[M]+ 135.01372 128.8
[M]- 135.01482 128.8
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