CID 116628

64485-10-5

Structural Information

Molecular Formula
C16H12Cl3N5O3S
SMILES
CC1=NN(C(=C1N=NC2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl)N)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H12Cl3N5O3S/c1-8-15(16(20)24(23-8)10-4-2-9(17)3-5-10)22-21-13-6-12(19)14(7-11(13)18)28(25,26)27/h2-7H,20H2,1H3,(H,25,26,27)
InChIKey
AGMPONTUPMBXEW-UHFFFAOYSA-N
Compound name
4-[[5-amino-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]diazenyl]-2,5-dichlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

458.97266 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.97994 205.4
[M+Na]+ 481.96188 219.1
[M+NH4]+ 477.00648 211.0
[M+K]+ 497.93582 211.6
[M-H]- 457.96538 209.6
[M+Na-2H]- 479.94733 212.0
[M]+ 458.97211 209.6
[M]- 458.97321 209.6
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