CID 251797

Nsc72667

Structural Information

Molecular Formula
C23H17N3O2S
SMILES
C1=CC=C(C(=C1)C(C2=C(C3=C(C=CC=N3)C=C2)O)NC4=NC5=CC=CC=C5S4)O
InChI
InChI=1S/C23H17N3O2S/c27-18-9-3-1-7-15(18)21(26-23-25-17-8-2-4-10-19(17)29-23)16-12-11-14-6-5-13-24-20(14)22(16)28/h1-13,21,27-28H,(H,25,26)
InChIKey
ZCFDFNVJDQDZDT-UHFFFAOYSA-N
Compound name
7-[(1,3-benzothiazol-2-ylamino)-(2-hydroxyphenyl)methyl]quinolin-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

399.10416 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.11144 188.7
[M+Na]+ 422.09338 198.1
[M-H]- 398.09688 196.1
[M+NH4]+ 417.13798 199.6
[M+K]+ 438.06732 190.0
[M+H-H2O]+ 382.10142 180.1
[M+HCOO]- 444.10236 203.2
[M+CH3COO]- 458.11801 198.1
[M+Na-2H]- 420.07883 193.3
[M]+ 399.10361 191.3
[M]- 399.10471 191.3
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