CID 3483652

312266-41-4

Structural Information

Molecular Formula
C25H24N4OS2
SMILES
CC1=C(SC=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C5=C(S4)CCCCC5)C#N)N)C#N
InChI
InChI=1S/C25H24N4OS2/c1-14-10-11-31-23(14)21-17(13-27)24(28)29(18-7-5-8-19(30)22(18)21)25-16(12-26)15-6-3-2-4-9-20(15)32-25/h10-11,21H,2-9,28H2,1H3
InChIKey
GPWZZCJTBRUXLE-UHFFFAOYSA-N
Compound name
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.13916 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.14644 206.3
[M+Na]+ 483.12838 213.1
[M+NH4]+ 478.17298 207.3
[M+K]+ 499.10232 203.0
[M-H]- 459.13188 200.0
[M+Na-2H]- 481.11383 204.4
[M]+ 460.13861 205.0
[M]- 460.13971 205.0
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.