CID 6482671

Schembl4997553

Structural Information

Molecular Formula
C22H21ClN6O
SMILES
CN(C)CCNC(=O)C1=CC=CC(=C1)C2=CN=CC(=N2)NC3=CC(=C(C=C3)C#N)Cl
InChI
InChI=1S/C22H21ClN6O/c1-29(2)9-8-26-22(30)16-5-3-4-15(10-16)20-13-25-14-21(28-20)27-18-7-6-17(12-24)19(23)11-18/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,26,30)(H,27,28)
InChIKey
HJLVQBIAHKADGR-UHFFFAOYSA-N
Compound name
3-[6-(3-chloro-4-cyanoanilino)pyrazin-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

420.14655 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.15383 205.3
[M+Na]+ 443.13577 212.9
[M-H]- 419.13927 210.1
[M+NH4]+ 438.18037 211.3
[M+K]+ 459.10971 205.4
[M+H-H2O]+ 403.14381 187.1
[M+HCOO]- 465.14475 219.6
[M+CH3COO]- 479.16040 242.6
[M+Na-2H]- 441.12122 206.5
[M]+ 420.14600 202.1
[M]- 420.14710 202.1
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