CID 52736

Ether, bis(4,4'-thiocyanatomethylphenyl)

Structural Information

Molecular Formula
C16H12N2OS2
SMILES
C1=CC(=CC=C1CSC#N)OC2=CC=C(C=C2)CSC#N
InChI
InChI=1S/C16H12N2OS2/c17-11-20-9-13-1-5-15(6-2-13)19-16-7-3-14(4-8-16)10-21-12-18/h1-8H,9-10H2
InChIKey
AKGAFSKMKQKTTQ-UHFFFAOYSA-N
Compound name
[4-[4-(thiocyanatomethyl)phenoxy]phenyl]methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0391 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04638 185.5
[M+Na]+ 335.02832 196.7
[M-H]- 311.03182 191.6
[M+NH4]+ 330.07292 196.2
[M+K]+ 351.00226 190.7
[M+H-H2O]+ 295.03636 170.3
[M+HCOO]- 357.03730 191.0
[M+CH3COO]- 371.05295 191.7
[M+Na-2H]- 333.01377 184.2
[M]+ 312.03855 180.8
[M]- 312.03965 180.8
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.