CID 489446

1-[indolyl-2-carbonyl]-4-(3-ethylamino-2-pyridinyl)-1,4-diazepine

Structural Information

Molecular Formula
C21H25N5O
SMILES
CCNC1=C(N=CC=C1)N2CCCN(CC2)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C21H25N5O/c1-2-22-18-9-5-10-23-20(18)25-11-6-12-26(14-13-25)21(27)19-15-16-7-3-4-8-17(16)24-19/h3-5,7-10,15,22,24H,2,6,11-14H2,1H3
InChIKey
ZSRBCRWBXCIVLM-UHFFFAOYSA-N
Compound name
[4-[3-(ethylamino)pyridin-2-yl]-1,4-diazepan-1-yl]-(1H-indol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.2059 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.21318 189.8
[M+Na]+ 386.19512 194.8
[M-H]- 362.19862 194.9
[M+NH4]+ 381.23972 197.7
[M+K]+ 402.16906 191.8
[M+H-H2O]+ 346.20316 177.3
[M+HCOO]- 408.20410 204.1
[M+CH3COO]- 422.21975 197.0
[M+Na-2H]- 384.18057 191.1
[M]+ 363.20535 183.5
[M]- 363.20645 183.5
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.