CID 54679454

Schembl6720276

Structural Information

Molecular Formula
C19H14N4O3S
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)NC4=NN=CS4)O
InChI
InChI=1S/C19H14N4O3S/c24-16-13-8-4-5-9-14(13)23(10-12-6-2-1-3-7-12)18(26)15(16)17(25)21-19-22-20-11-27-19/h1-9,11,24H,10H2,(H,21,22,25)
InChIKey
UQGFOHCNHIVQCO-UHFFFAOYSA-N
Compound name
1-benzyl-4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

378.07867 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.08595 185.4
[M+Na]+ 401.06789 196.1
[M-H]- 377.07139 192.5
[M+NH4]+ 396.11249 195.6
[M+K]+ 417.04183 188.8
[M+H-H2O]+ 361.07593 176.1
[M+HCOO]- 423.07687 202.0
[M+CH3COO]- 437.09252 195.6
[M+Na-2H]- 399.05334 188.7
[M]+ 378.07812 189.7
[M]- 378.07922 189.7
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