CID 16074506

Schembl1108197

Structural Information

Molecular Formula
C25H20N6
SMILES
CC1=CC(=CC(=C1N2C=CC3=C(N=C(N=C32)NC4=CC=C(C=C4)C#N)C)C)/C=C/C#N
InChI
InChI=1S/C25H20N6/c1-16-13-20(5-4-11-26)14-17(2)23(16)31-12-10-22-18(3)28-25(30-24(22)31)29-21-8-6-19(15-27)7-9-21/h4-10,12-14H,1-3H3,(H,28,29,30)/b5-4+
InChIKey
UZXMWZSGTMMHLT-SNAWJCMRSA-N
Compound name
4-[[7-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-4-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

404.17496 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.18224 203.4
[M+Na]+ 427.16418 214.5
[M-H]- 403.16768 205.2
[M+NH4]+ 422.20878 208.4
[M+K]+ 443.13812 203.6
[M+H-H2O]+ 387.17222 183.2
[M+HCOO]- 449.17316 212.5
[M+CH3COO]- 463.18881 206.9
[M+Na-2H]- 425.14963 200.8
[M]+ 404.17441 195.9
[M]- 404.17551 195.9
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