CID 11971062

89923-42-2

Structural Information

Molecular Formula
C26H18Cl3N9O12S3
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)Cl)NC4=C(C=C(C=C4)S(=O)(=O)O)C(=O)O)S(=O)(=O)O)C5=CC(=C(C=C5Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C26H18Cl3N9O12S3/c1-10-21(22(39)38(37-10)18-8-15(28)20(9-14(18)27)53(48,49)50)36-35-17-6-11(2-5-19(17)52(45,46)47)30-25-32-24(29)33-26(34-25)31-16-4-3-12(51(42,43)44)7-13(16)23(40)41/h2-9,21H,1H3,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,30,31,32,33,34)
InChIKey
NWKBXGLAOFKAAB-UHFFFAOYSA-N
Compound name
2-[[4-chloro-6-[3-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.93024 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.93752 205.8
[M+Na]+ 871.91946 213.9
[M+NH4]+ 866.96406 211.0
[M+K]+ 887.89340 214.3
[M-H]- 847.92296 205.6
[M+Na-2H]- 869.90491 228.5
[M]+ 848.92969 208.9
[M]- 848.93079 208.9
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.