CID 16074510

4-({7-[4-((1z/e)-2-cyanoprop-1-enyl)-2,6-dimethylphenyl]-4-methyl-2-pyrrolino[2,3-d]pyrimidin-2-yl}amino)benzenecarbonitrile

Structural Information

Molecular Formula
C26H24N6
SMILES
CC1=CC(=CC(=C1N2CCC3=C(N=C(N=C32)NC4=CC=C(C=C4)C#N)C)C)/C=C(/C)\C#N
InChI
InChI=1S/C26H24N6/c1-16(14-27)11-21-12-17(2)24(18(3)13-21)32-10-9-23-19(4)29-26(31-25(23)32)30-22-7-5-20(15-28)6-8-22/h5-8,11-13H,9-10H2,1-4H3,(H,29,30,31)/b16-11-
InChIKey
WCKKYHWATSNLCD-WJDWOHSUSA-N
Compound name
4-[[7-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethylphenyl]-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

0
Patents

420.20624 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.21352 204.8
[M+Na]+ 443.19546 214.2
[M-H]- 419.19896 206.4
[M+NH4]+ 438.24006 209.3
[M+K]+ 459.16940 203.7
[M+H-H2O]+ 403.20350 184.8
[M+HCOO]- 465.20444 211.4
[M+CH3COO]- 479.22009 207.5
[M+Na-2H]- 441.18091 200.3
[M]+ 420.20569 195.5
[M]- 420.20679 195.5
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.