CID 71310966

851729-48-1

Structural Information

Molecular Formula
C12H10N2S2
SMILES
CC(C)(C#N)SC(=S)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C12H10N2S2/c1-12(2,8-14)16-11(15)10-5-3-9(7-13)4-6-10/h3-6H,1-2H3
InChIKey
GLQSCQVGVPUIPC-UHFFFAOYSA-N
Compound name
2-cyanopropan-2-yl 4-cyanobenzenecarbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

234
Patents

246.02853 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.03581 162.9
[M+Na]+ 269.01775 170.8
[M+NH4]+ 264.06235 164.3
[M+K]+ 284.99169 159.2
[M-H]- 245.02125 153.7
[M+Na-2H]- 267.00320 162.6
[M]+ 246.02798 160.9
[M]- 246.02908 160.9
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