CID 76648

3181-86-0

Structural Information

Molecular Formula
C18H14N2O3S2
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(C=C4)C)S(=O)(=O)O
InChI
InChI=1S/C18H14N2O3S2/c1-10-3-7-15-16(17(10)25(21,22)23)24-18(20-15)13-6-8-14-12(9-13)5-4-11(2)19-14/h3-9H,1-2H3,(H,21,22,23)
InChIKey
WXSWCUFLXDRACR-UHFFFAOYSA-N
Compound name
6-methyl-2-(2-methylquinolin-6-yl)-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

370.0446 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.05188 183.2
[M+Na]+ 393.03382 198.9
[M+NH4]+ 388.07842 191.4
[M+K]+ 409.00776 189.5
[M-H]- 369.03732 186.8
[M+Na-2H]- 391.01927 190.0
[M]+ 370.04405 187.7
[M]- 370.04515 187.7
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

patents stripe