CID 110854

6442-00-8

Structural Information

Molecular Formula
C24H17N5O9S3
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H17N5O9S3/c1-12-2-11-17-20(21(12)41(36,37)38)39-22(25-17)13-3-5-14(6-4-13)26-27-18-19(24(31)32)28-29(23(18)30)15-7-9-16(10-8-15)40(33,34)35/h2-11,18H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
JTSSFJKPDOJLCU-UHFFFAOYSA-N
Compound name
4-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

615.01886 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.02614 233.3
[M+Na]+ 638.00808 242.0
[M+NH4]+ 633.05268 234.5
[M+K]+ 653.98202 238.6
[M-H]- 614.01158 235.5
[M+Na-2H]- 635.99353 238.8
[M]+ 615.01831 236.0
[M]- 615.01941 236.0
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.