CID 103134

Einecs 265-368-9

Structural Information

Molecular Formula
C25H20N2O3S2
SMILES
CC1=C(C2=C(C=C1)C=C(C=C2)C3=CC=C(C=C3)C4=NC5=C(S4)C(=C(C=C5)C)S(=O)(=O)O)N
InChI
InChI=1S/C25H20N2O3S2/c1-14-3-5-19-13-18(10-11-20(19)22(14)26)16-6-8-17(9-7-16)25-27-21-12-4-15(2)24(23(21)31-25)32(28,29)30/h3-13H,26H2,1-2H3,(H,28,29,30)
InChIKey
YQFLNILRSXUCDC-UHFFFAOYSA-N
Compound name
2-[4-(5-amino-6-methylnaphthalen-2-yl)phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.09152 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.09880 208.8
[M+Na]+ 483.08074 220.7
[M-H]- 459.08424 218.2
[M+NH4]+ 478.12534 219.9
[M+K]+ 499.05468 212.0
[M+H-H2O]+ 443.08878 201.7
[M+HCOO]- 505.08972 219.2
[M+CH3COO]- 519.10537 218.1
[M+Na-2H]- 481.06619 211.1
[M]+ 460.09097 214.7
[M]- 460.09207 214.7
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.