CID 2928736

Tcmdc-123653

Structural Information

Molecular Formula
C19H19ClN2O2S
SMILES
CCCCC(=O)NC(C1=CC=CS1)C2=CC(=C3C=CC=NC3=C2O)Cl
InChI
InChI=1S/C19H19ClN2O2S/c1-2-3-8-16(23)22-17(15-7-5-10-25-15)13-11-14(20)12-6-4-9-21-18(12)19(13)24/h4-7,9-11,17,24H,2-3,8H2,1H3,(H,22,23)
InChIKey
YXHNNUCABLCYSD-UHFFFAOYSA-N
Compound name
N-[(5-chloro-8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

16
Patents

374.08557 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.09285 185.8
[M+Na]+ 397.07479 194.5
[M-H]- 373.07829 191.4
[M+NH4]+ 392.11939 200.3
[M+K]+ 413.04873 187.4
[M+H-H2O]+ 357.08283 179.1
[M+HCOO]- 419.08377 197.8
[M+CH3COO]- 433.09942 196.0
[M+Na-2H]- 395.06024 185.8
[M]+ 374.08502 192.4
[M]- 374.08612 192.4
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