CID 79267

5339-39-9

Structural Information

Molecular Formula
C14H9N3S2
SMILES
C1=CC(=CC=C1NC2=CC=C(C=C2)SC#N)SC#N
InChI
InChI=1S/C14H9N3S2/c15-9-18-13-5-1-11(2-6-13)17-12-3-7-14(8-4-12)19-10-16/h1-8,17H
InChIKey
DMKMFHSGKUDHOD-UHFFFAOYSA-N
Compound name
[4-(4-thiocyanatoanilino)phenyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0238 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.03108 182.3
[M+Na]+ 306.01302 193.3
[M-H]- 282.01652 188.2
[M+NH4]+ 301.05762 193.4
[M+K]+ 321.98696 187.4
[M+H-H2O]+ 266.02106 167.0
[M+HCOO]- 328.02200 188.3
[M+CH3COO]- 342.03765 188.5
[M+Na-2H]- 303.99847 181.6
[M]+ 283.02325 175.6
[M]- 283.02435 175.6
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

No patent data available for this compound.