CID 3060832

78311-73-6

Structural Information

Molecular Formula
C21H20N8O3S
SMILES
CC1=NC(=NC=C1)N(CCC2=NNN=N2)S(=O)(=O)C3=CC=C(C=C3)N=CC4=CC=C(C=C4)O
InChI
InChI=1S/C21H20N8O3S/c1-15-10-12-22-21(24-15)29(13-11-20-25-27-28-26-20)33(31,32)19-8-4-17(5-9-19)23-14-16-2-6-18(30)7-3-16/h2-10,12,14,30H,11,13H2,1H3,(H,25,26,27,28)
InChIKey
XAFVECJWOFKUCE-UHFFFAOYSA-N
Compound name
4-[(4-hydroxyphenyl)methylideneamino]-N-(4-methylpyrimidin-2-yl)-N-[2-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.1379 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.14518 206.0
[M+Na]+ 487.12712 213.7
[M-H]- 463.13062 212.3
[M+NH4]+ 482.17172 207.1
[M+K]+ 503.10106 205.8
[M+H-H2O]+ 447.13516 194.1
[M+HCOO]- 509.13610 219.0
[M+CH3COO]- 523.15175 212.8
[M+Na-2H]- 485.11257 210.3
[M]+ 464.13735 208.5
[M]- 464.13845 208.5
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.