CID 3579957

441783-42-2

Structural Information

Molecular Formula
C25H26N4O3S
SMILES
CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CC(C3)(C)C)C4=C(C=CC(=C4)[N+](=O)[O-])C)N)C#N
InChI
InChI=1S/C25H26N4O3S/c1-5-16-8-9-21(33-16)22-17(13-26)24(27)28(18-10-15(29(31)32)7-6-14(18)2)19-11-25(3,4)12-20(30)23(19)22/h6-10,22H,5,11-12,27H2,1-4H3
InChIKey
FVMAHFUYQSDMEJ-UHFFFAOYSA-N
Compound name
2-amino-4-(5-ethylthiophen-2-yl)-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.17258 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.17986 222.1
[M+Na]+ 485.16180 231.4
[M-H]- 461.16530 229.0
[M+NH4]+ 480.20640 231.9
[M+K]+ 501.13574 218.3
[M+H-H2O]+ 445.16984 211.4
[M+HCOO]- 507.17078 231.7
[M+CH3COO]- 521.18643 240.4
[M+Na-2H]- 483.14725 218.9
[M]+ 462.17203 216.1
[M]- 462.17313 216.1
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.