CID 14795336

4-sulfanylbenzene-1,3-dicarbonitrile

Structural Information

Molecular Formula
C8H4N2S
SMILES
C1=CC(=C(C=C1C#N)C#N)S
InChI
InChI=1S/C8H4N2S/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,11H
InChIKey
ZNNKUORNMBXZLO-UHFFFAOYSA-N
Compound name
4-sulfanylbenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

160.00952 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.01680 150.8
[M+Na]+ 182.99874 162.5
[M-H]- 159.00224 156.0
[M+NH4]+ 178.04334 165.6
[M+K]+ 198.97268 159.5
[M+H-H2O]+ 143.00678 136.7
[M+HCOO]- 205.00772 160.8
[M+CH3COO]- 219.02337 211.3
[M+Na-2H]- 180.98419 152.2
[M]+ 160.00897 144.6
[M]- 160.01007 144.6
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