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 184.3
[M+Na]+ 393.03382 197.8
[M-H]- 369.03732 190.4
[M+NH4]+ 388.07842 198.7
[M+K]+ 409.00776 190.4
[M+H-H2O]+ 353.04186 178.4
[M+HCOO]- 415.04280 194.4
[M+CH3COO]- 429.05845 195.5
[M+Na-2H]- 391.01927 188.1
[M]+ 370.04405 191.8
[M]- 370.04515 191.8
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