CID 2807256

Oprea1_603421

Structural Information

Molecular Formula
C18H13N3O3S
SMILES
C1=CC=C(C=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NC3=CC=NC=C3
InChI
InChI=1S/C18H13N3O3S/c22-18(20-13-8-10-19-11-9-13)16-12-14(21(23)24)6-7-17(16)25-15-4-2-1-3-5-15/h1-12H,(H,19,20,22)
InChIKey
RRBKFKHGHNYIOK-UHFFFAOYSA-N
Compound name
5-nitro-2-phenylsulfanyl-N-pyridin-4-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

351.06775 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.075026 177.4
[M+Na]+ 374.056968 182.2
[M-H]- 350.060474 185.5
[M+NH4]+ 369.101573 187.2
[M+K]+ 390.030908 172.3
[M+H-H2O]+ 334.065010 171.6
[M+HCOO]- 396.065951 196.5
[M+CH3COO]- 410.081601 206.2
[M+Na-2H]- 372.042416 183.1
[M]+ 351.06720142 175.9
[M]- 351.06829858 175.9
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.