CID 3060840

78311-81-6

Structural Information

Molecular Formula
C22H21ClN8O2S
SMILES
CC1=CC(=NC(=N1)N(CCC2=NNN=N2)S(=O)(=O)C3=CC=C(C=C3)N=CC4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C22H21ClN8O2S/c1-15-13-16(2)26-22(25-15)31(12-11-21-27-29-30-28-21)34(32,33)20-9-7-19(8-10-20)24-14-17-3-5-18(23)6-4-17/h3-10,13-14H,11-12H2,1-2H3,(H,27,28,29,30)
InChIKey
AMWPWNNNSDTQMD-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methylideneamino]-N-(4,6-dimethylpyrimidin-2-yl)-N-[2-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.11966 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.12694 215.2
[M+Na]+ 519.10888 224.5
[M-H]- 495.11238 222.7
[M+NH4]+ 514.15348 217.0
[M+K]+ 535.08282 215.6
[M+H-H2O]+ 479.11692 202.7
[M+HCOO]- 541.11786 224.4
[M+CH3COO]- 555.13351 222.1
[M+Na-2H]- 517.09433 217.6
[M]+ 496.11911 220.8
[M]- 496.12021 220.8
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.