CID 483643

4-[(3,5-dinitrophenyl)methylthio]pyridine-2-carbonitrile

Structural Information

Molecular Formula
C13H8N4O4S
SMILES
C1=CN=C(C=C1SCC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C#N
InChI
InChI=1S/C13H8N4O4S/c14-7-10-5-13(1-2-15-10)22-8-9-3-11(16(18)19)6-12(4-9)17(20)21/h1-6H,8H2
InChIKey
UUMQTXKYKFHDGL-UHFFFAOYSA-N
Compound name
4-[(3,5-dinitrophenyl)methylsulfanyl]pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.0266 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.03388 181.9
[M+Na]+ 339.01582 188.9
[M-H]- 315.01932 185.9
[M+NH4]+ 334.06042 191.2
[M+K]+ 354.98976 176.8
[M+H-H2O]+ 299.02386 174.4
[M+HCOO]- 361.02480 196.8
[M+CH3COO]- 375.04045 204.7
[M+Na-2H]- 337.00127 186.1
[M]+ 316.02605 174.7
[M]- 316.02715 174.7
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.