CID 15325

2,4-dinitrophenyl thiocyanate

Structural Information

Molecular Formula
C7H3N3O4S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N
InChI
InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H
InChIKey
XQDQRCRASHAZBA-UHFFFAOYSA-N
Compound name
(2,4-dinitrophenyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

47
References

1097
Patents

224.98442 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.99170 157.5
[M+Na]+ 247.97364 165.6
[M-H]- 223.97714 161.0
[M+NH4]+ 243.01824 171.8
[M+K]+ 263.94758 156.0
[M+H-H2O]+ 207.98168 152.6
[M+HCOO]- 269.98262 174.4
[M+CH3COO]- 283.99827 189.4
[M+Na-2H]- 245.95909 162.3
[M]+ 224.98387 150.6
[M]- 224.98497 150.6
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

patents stripe