CID 393922

Nsc696894

Structural Information

Molecular Formula
C16H12ClN5O2S2
SMILES
CC1=CC(=CC(=C1S(=O)(=O)NC2=NN=C3N2N=CC4=CC=CC=C43)S)Cl
InChI
InChI=1S/C16H12ClN5O2S2/c1-9-6-11(17)7-13(25)14(9)26(23,24)21-16-20-19-15-12-5-3-2-4-10(12)8-18-22(15)16/h2-8,25H,1H3,(H,20,21)
InChIKey
ZZTLMDIRQOEETJ-UHFFFAOYSA-N
Compound name
4-chloro-2-methyl-6-sulfanyl-N-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.0121 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.01938 189.8
[M+Na]+ 428.00132 204.4
[M-H]- 404.00482 194.8
[M+NH4]+ 423.04592 201.4
[M+K]+ 443.97526 196.1
[M+H-H2O]+ 388.00936 183.2
[M+HCOO]- 450.01030 195.6
[M+CH3COO]- 464.02595 200.1
[M+Na-2H]- 425.98677 194.7
[M]+ 405.01155 198.8
[M]- 405.01265 198.8
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.