CID 11503923

4-[[4-[4-[(e)-2-cyanovinyl]-2,6-dimethyl-anilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C25H21N9S
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2NCC3=CSN=N3)NC4=CC=C(C=C4)C#N)C)/C=C/C#N
InChI
InChI=1S/C25H21N9S/c1-16-10-19(4-3-9-26)11-17(2)23(16)31-24-22(28-13-21-15-35-34-33-21)14-29-25(32-24)30-20-7-5-18(12-27)6-8-20/h3-8,10-11,14-15,28H,13H2,1-2H3,(H2,29,30,31,32)/b4-3+
InChIKey
RVKLPPBGVPQDBN-ONEGZZNKSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(thiadiazol-4-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.16406 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.17134 213.0
[M+Na]+ 502.15328 221.2
[M-H]- 478.15678 214.8
[M+NH4]+ 497.19788 214.0
[M+K]+ 518.12722 212.8
[M+H-H2O]+ 462.16132 192.2
[M+HCOO]- 524.16226 218.9
[M+CH3COO]- 538.17791 214.5
[M+Na-2H]- 500.13873 209.9
[M]+ 479.16351 204.4
[M]- 479.16461 204.4
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.