CID 202778

2,4-dinitrobenzylthiocyanate

Structural Information

Molecular Formula
C8H5N3O4S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CSC#N
InChI
InChI=1S/C8H5N3O4S/c9-5-16-4-6-1-2-7(10(12)13)3-8(6)11(14)15/h1-3H,4H2
InChIKey
DALHWMJWWPDQRV-UHFFFAOYSA-N
Compound name
(2,4-dinitrophenyl)methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.00008 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.00736 161.5
[M+Na]+ 261.98930 169.3
[M-H]- 237.99280 164.9
[M+NH4]+ 257.03390 175.4
[M+K]+ 277.96324 159.4
[M+H-H2O]+ 221.99734 156.5
[M+HCOO]- 283.99828 178.2
[M+CH3COO]- 298.01393 192.0
[M+Na-2H]- 259.97475 165.9
[M]+ 238.99953 154.9
[M]- 239.00063 154.9
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.