CID 89505

68568-78-5

Structural Information

Molecular Formula
C18H15N5O4S2
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4C(=NNC4=O)C)S(=O)(=O)O
InChI
InChI=1S/C18H15N5O4S2/c1-9-3-8-13-15(16(9)29(25,26)27)28-18(19-13)11-4-6-12(7-5-11)21-22-14-10(2)20-23-17(14)24/h3-8,14H,1-2H3,(H,23,24)(H,25,26,27)
InChIKey
CGCUWFUGMNRIDL-UHFFFAOYSA-N
Compound name
6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

429.05655 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.06383 197.7
[M+Na]+ 452.04577 209.1
[M+NH4]+ 447.09037 202.8
[M+K]+ 468.01971 203.9
[M-H]- 428.04927 201.1
[M+Na-2H]- 450.03122 203.5
[M]+ 429.05600 200.9
[M]- 429.05710 200.9
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

patents stripe