CID 489447

1-(5-fluoroindolyl-2-carbonyl)-4-(3-ethylamino-2-pyridinyl)-1,4-diazepine

Structural Information

Molecular Formula
C21H24FN5O
SMILES
CCNC1=C(N=CC=C1)N2CCCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)F
InChI
InChI=1S/C21H24FN5O/c1-2-23-18-5-3-8-24-20(18)26-9-4-10-27(12-11-26)21(28)19-14-15-13-16(22)6-7-17(15)25-19/h3,5-8,13-14,23,25H,2,4,9-12H2,1H3
InChIKey
BXDPLPQWWDMMBP-UHFFFAOYSA-N
Compound name
[4-[3-(ethylamino)pyridin-2-yl]-1,4-diazepan-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.1965 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.20378 191.7
[M+Na]+ 404.18572 197.7
[M-H]- 380.18922 196.0
[M+NH4]+ 399.23032 199.2
[M+K]+ 420.15966 194.4
[M+H-H2O]+ 364.19376 178.6
[M+HCOO]- 426.19470 205.1
[M+CH3COO]- 440.21035 198.8
[M+Na-2H]- 402.17117 191.9
[M]+ 381.19595 185.0
[M]- 381.19705 185.0
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.