CID 122277

107257-28-3

Structural Information

Molecular Formula
C21H20FN3O3
SMILES
CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=C(C=CC(=C3)[N+](=O)[O-])F
InChI
InChI=1S/C21H20FN3O3/c1-4-13(2)24(3)21(26)19-11-14-7-5-6-8-16(14)20(23-19)17-12-15(25(27)28)9-10-18(17)22/h5-13H,4H2,1-3H3
InChIKey
GXXKDYZSBGOJQN-UHFFFAOYSA-N
Compound name
N-butan-2-yl-1-(2-fluoro-5-nitrophenyl)-N-methylisoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

22
Patents

381.14886 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15614 189.0
[M+Na]+ 404.13808 194.2
[M-H]- 380.14158 195.0
[M+NH4]+ 399.18268 199.4
[M+K]+ 420.11202 186.5
[M+H-H2O]+ 364.14612 182.6
[M+HCOO]- 426.14706 208.9
[M+CH3COO]- 440.16271 222.2
[M+Na-2H]- 402.12353 192.0
[M]+ 381.14831 188.7
[M]- 381.14941 188.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe