CID 11720172

Chembl206522

Structural Information

Molecular Formula
C15H11Cl3N6O3S2
SMILES
C1=CC(=C(C=C1S(=O)(=O)N)Cl)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)Cl)Cl
InChI
InChI=1S/C15H11Cl3N6O3S2/c16-8-1-3-10(17)13(5-8)24-15(21-22-23-24)28-7-14(25)20-12-4-2-9(6-11(12)18)29(19,26)27/h1-6H,7H2,(H,20,25)(H2,19,26,27)
InChIKey
HZHUHHUWWJVJEC-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-sulfamoylphenyl)-2-[1-(2,5-dichlorophenyl)tetrazol-5-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

491.93997 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.94725 200.4
[M+Na]+ 514.92919 210.7
[M-H]- 490.93269 204.9
[M+NH4]+ 509.97379 206.2
[M+K]+ 530.90313 202.9
[M+H-H2O]+ 474.93723 193.6
[M+HCOO]- 536.93817 196.5
[M+CH3COO]- 550.95382 207.5
[M+Na-2H]- 512.91464 199.4
[M]+ 491.93942 206.1
[M]- 491.94052 206.1
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

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