CID 103139

Einecs 265-372-0

Structural Information

Molecular Formula
C19H17N5O5S2
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4C(=NN(C4=O)CO)C)S(=O)(=O)O
InChI
InChI=1S/C19H17N5O5S2/c1-10-3-8-14-16(17(10)31(27,28)29)30-18(20-14)12-4-6-13(7-5-12)21-22-15-11(2)23-24(9-25)19(15)26/h3-8,15,25H,9H2,1-2H3,(H,27,28,29)
InChIKey
NFEAQDWXZVXKFY-UHFFFAOYSA-N
Compound name
2-[4-[[1-(hydroxymethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.0671 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.07438 206.8
[M+Na]+ 482.05632 218.4
[M-H]- 458.05982 215.9
[M+NH4]+ 477.10092 216.9
[M+K]+ 498.03026 212.3
[M+H-H2O]+ 442.06436 200.4
[M+HCOO]- 504.06530 220.2
[M+CH3COO]- 518.08095 232.3
[M+Na-2H]- 480.04177 207.7
[M]+ 459.06655 215.6
[M]- 459.06765 215.6
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

No patent data available for this compound.