CID 11610903

Schembl1108194

Structural Information

Molecular Formula
C24H22N6
SMILES
CC1=C(C=CC(=C1)CCC#N)N2CCC3=C(N=C(N=C32)NC4=CC=C(C=C4)C#N)C
InChI
InChI=1S/C24H22N6/c1-16-14-18(4-3-12-25)7-10-22(16)30-13-11-21-17(2)27-24(29-23(21)30)28-20-8-5-19(15-26)6-9-20/h5-10,14H,3-4,11,13H2,1-2H3,(H,27,28,29)
InChIKey
RPCNRJDFBGVAHZ-UHFFFAOYSA-N
Compound name
4-[[7-[4-(2-cyanoethyl)-2-methylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

394.19058 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.19786 195.6
[M+Na]+ 417.17980 205.3
[M-H]- 393.18330 197.1
[M+NH4]+ 412.22440 200.8
[M+K]+ 433.15374 194.8
[M+H-H2O]+ 377.18784 175.6
[M+HCOO]- 439.18878 203.4
[M+CH3COO]- 453.20443 199.0
[M+Na-2H]- 415.16525 193.3
[M]+ 394.19003 186.6
[M]- 394.19113 186.6
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