CID 34175

28162-32-5

Structural Information

Molecular Formula
C8H4N2S
SMILES
C1=CSC(=C1)C=C(C#N)C#N
InChI
InChI=1S/C8H4N2S/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4H
InChIKey
VABTYALPMVDJSR-UHFFFAOYSA-N
Compound name
2-(thiophen-2-ylmethylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

160.00952 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.01680 157.1
[M+Na]+ 182.99874 168.0
[M-H]- 159.00224 161.8
[M+NH4]+ 178.04334 172.5
[M+K]+ 198.97268 164.5
[M+H-H2O]+ 143.00678 142.2
[M+HCOO]- 205.00772 166.9
[M+CH3COO]- 219.02337 209.6
[M+Na-2H]- 180.98419 156.6
[M]+ 160.00897 150.0
[M]- 160.01007 150.0
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