CID 2929884

Tcmdc-123634

Structural Information

Molecular Formula
C18H17ClN2O2S
SMILES
CCCC(=O)NC(C1=CC=CS1)C2=CC(=C3C=CC=NC3=C2O)Cl
InChI
InChI=1S/C18H17ClN2O2S/c1-2-5-15(22)21-16(14-7-4-9-24-14)12-10-13(19)11-6-3-8-20-17(11)18(12)23/h3-4,6-10,16,23H,2,5H2,1H3,(H,21,22)
InChIKey
YGWFEEPDVXIOHB-UHFFFAOYSA-N
Compound name
N-[(5-chloro-8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

11
Patents

360.06992 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.07720 181.4
[M+Na]+ 383.05914 190.6
[M-H]- 359.06264 187.2
[M+NH4]+ 378.10374 196.4
[M+K]+ 399.03308 183.6
[M+H-H2O]+ 343.06718 174.9
[M+HCOO]- 405.06812 193.7
[M+CH3COO]- 419.08377 192.0
[M+Na-2H]- 381.04459 181.9
[M]+ 360.06937 187.7
[M]- 360.07047 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

literature stripe

Patent stripe

patents stripe