CID 3912409

311764-52-0

Structural Information

Molecular Formula
C25H24BrN3O4
SMILES
COC1=CC(=CC(=C1OC)OC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)Br)N)C#N
InChI
InChI=1S/C25H24BrN3O4/c1-31-20-11-14(12-21(32-2)24(20)33-3)22-17(13-27)25(28)29(16-9-7-15(26)8-10-16)18-5-4-6-19(30)23(18)22/h7-12,22H,4-6,28H2,1-3H3
InChIKey
OZWUWCSIINGBDH-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromophenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.09503 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.10231 214.3
[M+Na]+ 532.08425 226.0
[M-H]- 508.08775 221.2
[M+NH4]+ 527.12885 222.5
[M+K]+ 548.05819 211.6
[M+H-H2O]+ 492.09229 203.2
[M+HCOO]- 554.09323 227.4
[M+CH3COO]- 568.10888 248.2
[M+Na-2H]- 530.06970 212.5
[M]+ 509.09448 226.6
[M]- 509.09558 226.6
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.