CID 35862

31666-17-8

Structural Information

Molecular Formula
C10H9N3O3S
SMILES
CSC(C#N)NC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O3S/c1-17-9(6-11)12-10(14)7-2-4-8(5-3-7)13(15)16/h2-5,9H,1H3,(H,12,14)
InChIKey
WHRSLRUGPLZANB-UHFFFAOYSA-N
Compound name
N-[cyano(methylsulfanyl)methyl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.03647 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.04375 162.9
[M+Na]+ 274.02569 169.9
[M-H]- 250.02919 166.1
[M+NH4]+ 269.07029 177.1
[M+K]+ 289.99963 163.8
[M+H-H2O]+ 234.03373 153.5
[M+HCOO]- 296.03467 178.2
[M+CH3COO]- 310.05032 199.9
[M+Na-2H]- 272.01114 164.9
[M]+ 251.03592 157.1
[M]- 251.03702 157.1
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.