CID 5051409

441783-25-1

Structural Information

Molecular Formula
C24H24BrN3OS
SMILES
CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=CC(=CC=C4)Br)N)C#N
InChI
InChI=1S/C24H24BrN3OS/c1-4-16-8-9-20(30-16)21-17(13-26)23(27)28(15-7-5-6-14(25)10-15)18-11-24(2,3)12-19(29)22(18)21/h5-10,21H,4,11-12,27H2,1-3H3
InChIKey
YPTNIRANGSTZRS-UHFFFAOYSA-N
Compound name
2-amino-1-(3-bromophenyl)-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.08234 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.08962 206.1
[M+Na]+ 504.07156 220.9
[M-H]- 480.07506 214.5
[M+NH4]+ 499.11616 220.3
[M+K]+ 520.04550 203.7
[M+H-H2O]+ 464.07960 198.3
[M+HCOO]- 526.08054 216.6
[M+CH3COO]- 540.09619 215.4
[M+Na-2H]- 502.05701 203.5
[M]+ 481.08179 218.6
[M]- 481.08289 218.6
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.