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 238.5
[M+Na]+ 638.00808 246.1
[M-H]- 614.01158 247.4
[M+NH4]+ 633.05268 240.0
[M+K]+ 653.98202 240.7
[M+H-H2O]+ 598.01612 233.5
[M+HCOO]- 660.01706 243.4
[M+CH3COO]- 674.03271 254.2
[M+Na-2H]- 635.99353 243.9
[M]+ 615.01831 246.2
[M]- 615.01941 246.2
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.