CID 16074507

Schembl1185068

Structural Information

Molecular Formula
C22H16N8
SMILES
CC1=CC(=CC(=C1N2C3=NC(=NC=C3N=N2)NC4=CC=C(C=C4)C#N)C)/C=C/C#N
InChI
InChI=1S/C22H16N8/c1-14-10-17(4-3-9-23)11-15(2)20(14)30-21-19(28-29-30)13-25-22(27-21)26-18-7-5-16(12-24)6-8-18/h3-8,10-11,13H,1-2H3,(H,25,26,27)/b4-3+
InChIKey
BNBZAEXCYFMGCA-ONEGZZNKSA-N
Compound name
4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

392.14978 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15706 193.0
[M+Na]+ 415.13900 203.0
[M-H]- 391.14250 192.0
[M+NH4]+ 410.18360 195.7
[M+K]+ 431.11294 193.3
[M+H-H2O]+ 375.14704 171.3
[M+HCOO]- 437.14798 200.4
[M+CH3COO]- 451.16363 195.8
[M+Na-2H]- 413.12445 192.1
[M]+ 392.14923 184.7
[M]- 392.15033 184.7
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