CID 71310966

2-cyano-2-propyl 4-cyanobenzodithioate

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

242
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 179.4
[M+Na]+ 269.01775 189.6
[M-H]- 245.02125 184.6
[M+NH4]+ 264.06235 191.9
[M+K]+ 284.99169 186.2
[M+H-H2O]+ 229.02579 165.0
[M+HCOO]- 291.02673 183.0
[M+CH3COO]- 305.04238 220.9
[M+Na-2H]- 267.00320 177.3
[M]+ 246.02798 173.2
[M]- 246.02908 173.2
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