CID 3060828

78311-69-0

Structural Information

Molecular Formula
C19H16ClN7O2S2
SMILES
C1=CC(=CC=C1C=NC2=CC=C(C=C2)S(=O)(=O)N(CCC3=NNN=N3)C4=NC=CS4)Cl
InChI
InChI=1S/C19H16ClN7O2S2/c20-15-3-1-14(2-4-15)13-22-16-5-7-17(8-6-16)31(28,29)27(19-21-10-12-30-19)11-9-18-23-25-26-24-18/h1-8,10,12-13H,9,11H2,(H,23,24,25,26)
InChIKey
BDNFQIDPWGWIIS-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methylideneamino]-N-[2-(2H-tetrazol-5-yl)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.04953 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.05681 204.7
[M+Na]+ 496.03875 215.7
[M-H]- 472.04225 214.5
[M+NH4]+ 491.08335 211.5
[M+K]+ 512.01269 207.7
[M+H-H2O]+ 456.04679 195.5
[M+HCOO]- 518.04773 214.2
[M+CH3COO]- 532.06338 213.6
[M+Na-2H]- 494.02420 206.5
[M]+ 473.04898 211.7
[M]- 473.05008 211.7
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.