CID 344192

7467-51-8

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O3S/c1-10(17)15-11-2-6-13(7-3-11)20-14-8-4-12(5-9-14)16(18)19/h2-9H,1H3,(H,15,17)
InChIKey
FTFRYWLQWIWPTQ-UHFFFAOYSA-N
Compound name
N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

288.05685 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06413 161.8
[M+Na]+ 311.04607 167.4
[M-H]- 287.04957 168.5
[M+NH4]+ 306.09067 176.3
[M+K]+ 327.02001 159.0
[M+H-H2O]+ 271.05411 158.3
[M+HCOO]- 333.05505 182.2
[M+CH3COO]- 347.07070 195.4
[M+Na-2H]- 309.03152 166.2
[M]+ 288.05630 161.3
[M]- 288.05740 161.3
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

patents stripe