CID 2804608

3,4-dimethylthiophene-2,5-dicarbonitrile

Structural Information

Molecular Formula
C8H6N2S
SMILES
CC1=C(SC(=C1C)C#N)C#N
InChI
InChI=1S/C8H6N2S/c1-5-6(2)8(4-10)11-7(5)3-9/h1-2H3
InChIKey
KJJOQVQJRGSFGU-UHFFFAOYSA-N
Compound name
3,4-dimethylthiophene-2,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

162.02516 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.032436 151.9
[M+Na]+ 185.014378 164.2
[M-H]- 161.017884 157.3
[M+NH4]+ 180.058983 168.0
[M+K]+ 200.988318 161.3
[M+H-H2O]+ 145.022420 137.7
[M+HCOO]- 207.023361 162.3
[M+CH3COO]- 221.039011 212.2
[M+Na-2H]- 182.999826 151.4
[M]+ 162.02461142 146.5
[M]- 162.02570858 146.5
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