CID 5495795

Schembl6431901

Structural Information

Molecular Formula
C21H22N4O2
SMILES
CCC1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C3=CNC4=C3C=CC=N4
InChI
InChI=1S/C21H22N4O2/c1-2-16-14-24(11-12-25(16)20(26)15-7-4-3-5-8-15)21(27)18-13-23-19-17(18)9-6-10-22-19/h3-10,13,16H,2,11-12,14H2,1H3,(H,22,23)
InChIKey
FIJQVBXVWAENEF-UHFFFAOYSA-N
Compound name
[2-ethyl-4-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)piperazin-1-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

362.1743 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.18158 188.2
[M+Na]+ 385.16352 194.2
[M-H]- 361.16702 191.9
[M+NH4]+ 380.20812 196.5
[M+K]+ 401.13746 187.3
[M+H-H2O]+ 345.17156 176.6
[M+HCOO]- 407.17250 200.9
[M+CH3COO]- 421.18815 195.8
[M+Na-2H]- 383.14897 188.1
[M]+ 362.17375 185.0
[M]- 362.17485 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

patents stripe