CID 110139

68399-87-1

Structural Information

Molecular Formula
C22H15Cl2N7O10S2
SMILES
CC1=C(C=C(C=C1S(=O)(=O)O)NC(=O)C2=CC(=NN=C2Cl)Cl)N3C(=O)C(C(=N3)C(=O)O)N=NC4=CC=CC=C4S(=O)(=O)O
InChI
InChI=1S/C22H15Cl2N7O10S2/c1-9-13(6-10(7-15(9)43(39,40)41)25-20(32)11-8-16(23)27-29-19(11)24)31-21(33)17(18(30-31)22(34)35)28-26-12-4-2-3-5-14(12)42(36,37)38/h2-8,17H,1H3,(H,25,32)(H,34,35)(H,36,37,38)(H,39,40,41)
InChIKey
ZRDUNOGZJOMOGI-UHFFFAOYSA-N
Compound name
1-[5-[(3,6-dichloropyridazine-4-carbonyl)amino]-2-methyl-3-sulfophenyl]-5-oxo-4-[(2-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

670.9699 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.97718 238.7
[M+Na]+ 693.95912 247.0
[M+NH4]+ 689.00372 237.2
[M+K]+ 709.93306 201.4
[M-H]- 669.96262 239.1
[M+Na-2H]- 691.94457 214.9
[M]+ 670.96935 240.5
[M]- 670.97045 240.5
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

patents stripe