CID 10318611

Schembl6668328

Structural Information

Molecular Formula
C21H17ClN2O2S
SMILES
CN1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=S)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H17ClN2O2S/c1-24-13-18(21(27)23-12-15-4-7-16(22)8-5-15)20(26)17-11-14(3-2-10-25)6-9-19(17)24/h4-9,11,13,25H,10,12H2,1H3,(H,23,27)
InChIKey
NVLRQBURVHCYBN-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methyl-4-oxoquinoline-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

396.06992 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.07720 199.3
[M+Na]+ 419.05914 211.4
[M-H]- 395.06264 202.3
[M+NH4]+ 414.10374 209.7
[M+K]+ 435.03308 200.5
[M+H-H2O]+ 379.06718 186.3
[M+HCOO]- 441.06812 204.5
[M+CH3COO]- 455.08377 206.6
[M+Na-2H]- 417.04459 197.9
[M]+ 396.06937 197.7
[M]- 396.07047 197.7
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