CID 166285

72379-41-0

Structural Information

Molecular Formula
C20H12Cl3F2N7O7S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=C(C(=NC(=N3)F)F)Cl)S(=O)(=O)O)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C20H12Cl3F2N7O7S2/c1-7-16(19(33)32(31-7)12-5-10(22)14(6-9(12)21)41(37,38)39)30-29-11-4-8(2-3-13(11)40(34,35)36)26-18-15(23)17(24)27-20(25)28-18/h2-6,16H,1H3,(H,26,27,28)(H,34,35,36)(H,37,38,39)
InChIKey
WMBXJBZJIQZZKE-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[4-[[5-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

668.9273 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.93458 237.3
[M+Na]+ 691.91652 247.4
[M-H]- 667.92002 243.7
[M+NH4]+ 686.96112 236.0
[M+K]+ 707.89046 241.1
[M+H-H2O]+ 651.92456 228.8
[M+HCOO]- 713.92550 232.0
[M+CH3COO]- 727.94115 265.0
[M+Na-2H]- 689.90197 237.9
[M]+ 668.92675 245.4
[M]- 668.92785 245.4
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.