CID 153116

Disodium 4-[4-[[5-[(2-bromo-1-oxoallyl)amino]-2-sulphonatophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl]-2,5-dichlorobenzenesulphonate

Structural Information

Molecular Formula
C19H14BrCl2N5O8S2
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC(=O)C(=C)Br)S(=O)(=O)O)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C19H14BrCl2N5O8S2/c1-8(20)18(28)23-10-3-4-15(36(30,31)32)13(5-10)24-25-17-9(2)26-27(19(17)29)14-6-12(22)16(7-11(14)21)37(33,34)35/h3-7,17H,1H2,2H3,(H,23,28)(H,30,31,32)(H,33,34,35)
InChIKey
LSMLYSMFJGHQSH-UHFFFAOYSA-N
Compound name
4-[4-[[5-(2-bromoprop-2-enoylamino)-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2,5-dichlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

652.8844 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.89168 208.1
[M+Na]+ 675.87362 218.3
[M-H]- 651.87712 218.3
[M+NH4]+ 670.91822 213.5
[M+K]+ 691.84756 204.9
[M+H-H2O]+ 635.88166 207.9
[M+HCOO]- 697.88260 208.7
[M+CH3COO]- 711.89825 256.0
[M+Na-2H]- 673.85907 212.6
[M]+ 652.88385 233.8
[M]- 652.88495 233.8
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.