CID 486368

Schembl12158714

Structural Information

Molecular Formula
C20H17N7
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC(=C2)N)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C20H17N7/c1-12-7-15(11-22)8-13(2)19(12)26-18-9-17(23)25-20(27-18)24-16-5-3-14(10-21)4-6-16/h3-9H,1-2H3,(H4,23,24,25,26,27)
InChIKey
YLDLLYYTIQMAKZ-UHFFFAOYSA-N
Compound name
4-[[6-amino-2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

355.15454 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.16182 193.9
[M+Na]+ 378.14376 202.5
[M-H]- 354.14726 196.2
[M+NH4]+ 373.18836 198.7
[M+K]+ 394.11770 195.8
[M+H-H2O]+ 338.15180 174.7
[M+HCOO]- 400.15274 204.6
[M+CH3COO]- 414.16839 197.5
[M+Na-2H]- 376.12921 192.9
[M]+ 355.15399 183.4
[M]- 355.15509 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe