CID 379126

Nsc663402

Structural Information

Molecular Formula
C22H19N3O2
SMILES
CCOC(=O)C1=C(N=C2C1=CC=CC=C2)NC3=CC=CC4=C(C=CN=C43)C
InChI
InChI=1S/C22H19N3O2/c1-3-27-22(26)19-16-8-5-4-6-10-17(16)24-21(19)25-18-11-7-9-15-14(2)12-13-23-20(15)18/h4-13H,3H2,1-2H3,(H,24,25)
InChIKey
CDXOTVJYUVXZCH-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-methylquinolin-8-yl)amino]cyclohepta[b]pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.14774 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.15502 187.8
[M+Na]+ 380.13696 196.4
[M-H]- 356.14046 196.0
[M+NH4]+ 375.18156 201.0
[M+K]+ 396.11090 194.7
[M+H-H2O]+ 340.14500 179.2
[M+HCOO]- 402.14594 208.6
[M+CH3COO]- 416.16159 198.3
[M+Na-2H]- 378.12241 191.9
[M]+ 357.14719 189.6
[M]- 357.14829 189.6
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.