CID 2811725

Oprea1_323009

Structural Information

Molecular Formula
C21H23N3O3S
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=C(NN=C3)C4=CC=CS4)C(=O)OC
InChI
InChI=1S/C21H23N3O3S/c1-11-16(20(26)27-4)17(12-10-22-24-19(12)15-6-5-7-28-15)18-13(23-11)8-21(2,3)9-14(18)25/h5-7,10,17,23H,8-9H2,1-4H3,(H,22,24)
InChIKey
UONKPWVDWQNDTI-UHFFFAOYSA-N
Compound name
methyl 2,7,7-trimethyl-5-oxo-4-(5-thiophen-2-yl-1H-pyrazol-4-yl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

397.14603 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.153306 194.2
[M+Na]+ 420.135248 204.0
[M-H]- 396.138754 199.9
[M+NH4]+ 415.179853 207.8
[M+K]+ 436.109188 197.5
[M+H-H2O]+ 380.143290 187.4
[M+HCOO]- 442.144231 204.5
[M+CH3COO]- 456.159881 203.5
[M+Na-2H]- 418.120696 189.7
[M]+ 397.14548142 196.6
[M]- 397.14657858 196.6
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

No patent data available for this compound.