CID 984333

Stf-31

Structural Information

Molecular Formula
C23H25N3O3S
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)NC3=CN=CC=C3
InChI
InChI=1S/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)
InChIKey
NGQPRVWTFNBUHA-UHFFFAOYSA-N
Compound name
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

269
Patents

423.16165 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16893 201.5
[M+Na]+ 446.15087 206.5
[M-H]- 422.15437 209.4
[M+NH4]+ 441.19547 209.4
[M+K]+ 462.12481 200.6
[M+H-H2O]+ 406.15891 191.4
[M+HCOO]- 468.15985 216.7
[M+CH3COO]- 482.17550 227.7
[M+Na-2H]- 444.13632 206.0
[M]+ 423.16110 203.2
[M]- 423.16220 203.2
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