CID 4267844

354796-77-3

Structural Information

Molecular Formula
C25H27N3OS
SMILES
CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CC=C(S4)C(C)(C)C)C(=O)CCC3
InChI
InChI=1S/C25H27N3OS/c1-15-8-10-16(11-9-15)28-18-6-5-7-19(29)23(18)22(17(14-26)24(28)27)20-12-13-21(30-20)25(2,3)4/h8-13,22H,5-7,27H2,1-4H3
InChIKey
HGRIMCXMBKCEJG-UHFFFAOYSA-N
Compound name
2-amino-4-(5-tert-butylthiophen-2-yl)-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.18747 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.19475 214.1
[M+Na]+ 440.17669 224.5
[M-H]- 416.18019 221.2
[M+NH4]+ 435.22129 225.2
[M+K]+ 456.15063 214.9
[M+H-H2O]+ 400.18473 199.8
[M+HCOO]- 462.18567 222.2
[M+CH3COO]- 476.20132 220.9
[M+Na-2H]- 438.16214 209.1
[M]+ 417.18692 208.6
[M]- 417.18802 208.6
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

No patent data available for this compound.