CID 3060830

78311-71-4

Structural Information

Molecular Formula
C21H20N8O3S2
SMILES
CC(=O)NC1=CC=C(C=C1)C=NC2=CC=C(C=C2)S(=O)(=O)N(CCC3=NNN=N3)C4=NC=CS4
InChI
InChI=1S/C21H20N8O3S2/c1-15(30)24-18-4-2-16(3-5-18)14-23-17-6-8-19(9-7-17)34(31,32)29(21-22-11-13-33-21)12-10-20-25-27-28-26-20/h2-9,11,13-14H,10,12H2,1H3,(H,24,30)(H,25,26,27,28)
InChIKey
UCRZODQWCYSGCD-UHFFFAOYSA-N
Compound name
N-[4-[[4-[2-(2H-tetrazol-5-yl)ethyl-(1,3-thiazol-2-yl)sulfamoyl]phenyl]iminomethyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.11 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.11728 209.8
[M+Na]+ 519.09922 217.8
[M-H]- 495.10272 219.4
[M+NH4]+ 514.14382 214.1
[M+K]+ 535.07316 211.0
[M+H-H2O]+ 479.10726 200.5
[M+HCOO]- 541.10820 223.6
[M+CH3COO]- 555.12385 217.5
[M+Na-2H]- 517.08467 212.8
[M]+ 496.10945 215.0
[M]- 496.11055 215.0
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.