CID 3017426

63470-85-9

Structural Information

Molecular Formula
C15H14N2O4S
SMILES
COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H14N2O4S/c1-21-10-15(18)16-13-9-12(7-8-14(13)17(19)20)22-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,18)
InChIKey
LBHWUDRAIQBYHH-UHFFFAOYSA-N
Compound name
2-methoxy-N-(2-nitro-5-phenylsulfanylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0674 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07468 169.8
[M+Na]+ 341.05662 174.6
[M-H]- 317.06012 176.2
[M+NH4]+ 336.10122 182.9
[M+K]+ 357.03056 166.6
[M+H-H2O]+ 301.06466 165.7
[M+HCOO]- 363.06560 190.0
[M+CH3COO]- 377.08125 200.5
[M+Na-2H]- 339.04207 174.0
[M]+ 318.06685 170.9
[M]- 318.06795 170.9
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.