CID 73218

Titan yellow

Structural Information

Molecular Formula
C28H21N5O6S4
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NN=NC4=CC=C(C=C4)C5=NC6=C(S5)C(=C(C=C6)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H21N5O6S4/c1-15-3-13-21-23(25(15)42(34,35)36)40-27(29-21)17-5-9-19(10-6-17)31-33-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)41-28)43(37,38)39/h3-14H,1-2H3,(H,31,32)(H,34,35,36)(H,37,38,39)
InChIKey
ZALFXJGMURTKRI-UHFFFAOYSA-N
Compound name
6-methyl-2-[4-[2-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]iminohydrazinyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

23
References

3043
Patents

651.0375 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.04478 237.8
[M+Na]+ 674.02672 249.4
[M+NH4]+ 669.07132 242.4
[M+K]+ 690.00066 240.4
[M-H]- 650.03022 244.1
[M+Na-2H]- 672.01217 246.5
[M]+ 651.03695 242.9
[M]- 651.03805 242.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe