CID 9576754

Ex 5004

Structural Information

Molecular Formula
C18H18ClN7O4S2
SMILES
C/C(=N\NC1=NN=CC2=CC=CC=C21)/CC3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl
InChI
InChI=1S/C18H18ClN7O4S2/c1-10(23-25-18-12-5-3-2-4-11(12)9-21-24-18)6-17-22-14-7-13(19)15(31(20,27)28)8-16(14)32(29,30)26-17/h2-5,7-9,17,22,26H,6H2,1H3,(H,24,25)(H2,20,27,28)/b23-10+
InChIKey
JMHWWNHTEXXYCH-AUEPDCJTSA-N
Compound name
6-chloro-1,1-dioxo-3-[(2E)-2-(phthalazin-1-ylhydrazinylidene)propyl]-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.05502 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.06230 199.6
[M+Na]+ 518.04424 207.8
[M-H]- 494.04774 200.0
[M+NH4]+ 513.08884 204.7
[M+K]+ 534.01818 199.3
[M+H-H2O]+ 478.05228 193.0
[M+HCOO]- 540.05322 199.4
[M+CH3COO]- 554.06887 205.2
[M+Na-2H]- 516.02969 208.8
[M]+ 495.05447 201.1
[M]- 495.05557 201.1
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.