CID 163665

Thiocyanic acid, 3-nitro-4-pyridinyl ester

Structural Information

Molecular Formula
C6H3N3O2S
SMILES
C1=CN=CC(=C1SC#N)[N+](=O)[O-]
InChI
InChI=1S/C6H3N3O2S/c7-4-12-6-1-2-8-3-5(6)9(10)11/h1-3H
InChIKey
CEJLFJXHCYGBNS-UHFFFAOYSA-N
Compound name
(3-nitropyridin-4-yl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.9946 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.00188 139.5
[M+Na]+ 203.98382 149.4
[M-H]- 179.98732 142.1
[M+NH4]+ 199.02842 155.8
[M+K]+ 219.95776 143.6
[M+H-H2O]+ 163.99186 130.5
[M+HCOO]- 225.99280 155.7
[M+CH3COO]- 240.00845 185.6
[M+Na-2H]- 201.96927 145.2
[M]+ 180.99405 134.3
[M]- 180.99515 134.3
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.