CID 9571342

Nsc646778

Structural Information

Molecular Formula
C24H18Cl3N5O7S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C/2\C(=C(OC3=C2C=C(C=C3Cl)Cl)C4=NS(=O)(=O)C5=CC(=C(C=C5N4)Cl)S(=O)(=O)N)C
InChI
InChI=1S/C24H18Cl3N5O7S3/c1-11-3-5-14(6-4-11)41(35,36)32-30-21-12(2)22(39-23-15(21)7-13(25)8-17(23)27)24-29-18-9-16(26)19(40(28,33)34)10-20(18)42(37,38)31-24/h3-10,32H,1-2H3,(H,29,31)(H2,28,33,34)/b30-21+
InChIKey
SXDWGDXPHLJPKT-MWAVMZGNSA-N
Compound name
6-chloro-3-[(4E)-6,8-dichloro-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]chromen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.9434 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.95068 235.6
[M+Na]+ 711.93262 244.3
[M-H]- 687.93612 241.9
[M+NH4]+ 706.97722 236.3
[M+K]+ 727.90656 239.4
[M+H-H2O]+ 671.94066 231.0
[M+HCOO]- 733.94160 225.7
[M+CH3COO]- 747.95725 239.4
[M+Na-2H]- 709.91807 246.6
[M]+ 688.94285 244.3
[M]- 688.94395 244.3
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.