CID 175116

72705-24-9

Structural Information

Molecular Formula
C26H24N4O9S3
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=C(C(=C4)C)S(=O)(=O)O)OC)S(=O)(=O)O
InChI
InChI=1S/C26H24N4O9S3/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38)
InChIKey
RJJYPCGSSMUMMI-UHFFFAOYSA-N
Compound name
2-[4-[[1-(2-methoxy-5-methyl-4-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

632.07056 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.07784 236.8
[M+Na]+ 655.05978 243.3
[M+NH4]+ 650.10438 237.7
[M+K]+ 671.03372 238.8
[M-H]- 631.06328 238.2
[M+Na-2H]- 653.04523 241.7
[M]+ 632.07001 239.0
[M]- 632.07111 239.0
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

patents stripe