CID 79954

5855-97-0

Structural Information

Molecular Formula
C21H15N3O3S3
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N)S(=O)(=O)O
InChI
InChI=1S/C21H15N3O3S3/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12/h2-10H,22H2,1H3,(H,25,26,27)
InChIKey
CTPFWVHDVOKBSN-UHFFFAOYSA-N
Compound name
2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

48
References

2896
Patents

453.02756 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.03484 198.5
[M+Na]+ 476.01678 213.2
[M+NH4]+ 471.06138 206.5
[M+K]+ 491.99072 204.1
[M-H]- 452.02028 204.3
[M+Na-2H]- 474.00223 206.0
[M]+ 453.02701 203.8
[M]- 453.02811 203.8
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