CID 4460705

P-xylylene dithiocyanate

Structural Information

Molecular Formula
C10H8N2S2
SMILES
C1=CC(=CC=C1CSC#N)CSC#N
InChI
InChI=1S/C10H8N2S2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-6H2
InChIKey
ZMFLUYPLYCZQDR-UHFFFAOYSA-N
Compound name
[4-(thiocyanatomethyl)phenyl]methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

220.0129 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.02018 164.2
[M+Na]+ 243.00212 175.2
[M-H]- 219.00562 169.5
[M+NH4]+ 238.04672 177.6
[M+K]+ 258.97606 171.7
[M+H-H2O]+ 203.01016 150.0
[M+HCOO]- 265.01110 169.9
[M+CH3COO]- 279.02675 217.4
[M+Na-2H]- 240.98757 163.9
[M]+ 220.01235 159.0
[M]- 220.01345 159.0
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

No patent data available for this compound.