CID 30146

20404-97-1

Structural Information

Molecular Formula
C17H18N2O3S
SMILES
CC1=CC=C(C=C1)SC(C[N+](=O)[O-])C2=CC=C(C=C2)NC(=O)C
InChI
InChI=1S/C17H18N2O3S/c1-12-3-9-16(10-4-12)23-17(11-19(21)22)14-5-7-15(8-6-14)18-13(2)20/h3-10,17H,11H2,1-2H3,(H,18,20)
InChIKey
FEYDRETXYFWGJR-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.10382 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11110 172.6
[M+Na]+ 353.09304 185.0
[M+NH4]+ 348.13764 180.2
[M+K]+ 369.06698 179.2
[M-H]- 329.09654 178.3
[M+Na-2H]- 351.07849 180.0
[M]+ 330.10327 176.3
[M]- 330.10437 176.3
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.