CID 501239

Pyridine, 5-nitro-2-[(phenylmethyl)thio]-

Structural Information

Molecular Formula
C12H10N2O2S
SMILES
C1=CC=C(C=C1)CSC2=NC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H10N2O2S/c15-14(16)11-6-7-12(13-8-11)17-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
MGLFLVGCFWFENG-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-5-nitropyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

246.0463 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05358 150.7
[M+Na]+ 269.03552 157.6
[M-H]- 245.03902 156.2
[M+NH4]+ 264.08012 166.0
[M+K]+ 285.00946 149.2
[M+H-H2O]+ 229.04356 147.1
[M+HCOO]- 291.04450 170.3
[M+CH3COO]- 305.06015 185.2
[M+Na-2H]- 267.02097 157.2
[M]+ 246.04575 150.3
[M]- 246.04685 150.3
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.