CID 135460039

7-benzothiazolesulfonic acid, 6-methyl-2-(4-((2-oxo-1-((phenylamino)carbonyl)propyl)azo)phenyl)-, monosodium salt

Structural Information

Molecular Formula
C24H20N4O5S2
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC(=C(C)O)C(=O)NC4=CC=CC=C4)S(=O)(=O)O
InChI
InChI=1S/C24H20N4O5S2/c1-14-8-13-19-21(22(14)35(31,32)33)34-24(26-19)16-9-11-18(12-10-16)27-28-20(15(2)29)23(30)25-17-6-4-3-5-7-17/h3-13,29H,1-2H3,(H,25,30)(H,31,32,33)
InChIKey
BTNCTWUHNXFUEN-UHFFFAOYSA-N
Compound name
2-[4-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

443
Patents

508.08752 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.09480 217.1
[M+Na]+ 531.07674 223.0
[M-H]- 507.08024 226.1
[M+NH4]+ 526.12134 224.0
[M+K]+ 547.05068 217.1
[M+H-H2O]+ 491.08478 208.8
[M+HCOO]- 553.08572 229.6
[M+CH3COO]- 567.10137 243.1
[M+Na-2H]- 529.06219 220.5
[M]+ 508.08697 222.3
[M]- 508.08807 222.3
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.