CID 6482816

Schembl5000655

Structural Information

Molecular Formula
C23H23N5O2
SMILES
COC1=C(C=C(C=C1)N2CCN(CC2)C3=NC(=CN=C3)C4=CC=CC(=C4)C#N)OC
InChI
InChI=1S/C23H23N5O2/c1-29-21-7-6-19(13-22(21)30-2)27-8-10-28(11-9-27)23-16-25-15-20(26-23)18-5-3-4-17(12-18)14-24/h3-7,12-13,15-16H,8-11H2,1-2H3
InChIKey
MIIJTGXNAWNYML-UHFFFAOYSA-N
Compound name
3-[6-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]pyrazin-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

401.18518 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.19246 195.3
[M+Na]+ 424.17440 203.0
[M-H]- 400.17790 198.2
[M+NH4]+ 419.21900 198.2
[M+K]+ 440.14834 194.2
[M+H-H2O]+ 384.18244 174.4
[M+HCOO]- 446.18338 205.5
[M+CH3COO]- 460.19903 200.6
[M+Na-2H]- 422.15985 195.9
[M]+ 401.18463 188.0
[M]- 401.18573 188.0
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.