CID 3050958

Brn 2895009

Structural Information

Molecular Formula
C15H16ClN5
SMILES
CC(C)NC1=C(C(=C(C(=C1C#N)Cl)C#N)NC(C)C)C#N
InChI
InChI=1S/C15H16ClN5/c1-8(2)20-14-10(5-17)13(16)11(6-18)15(12(14)7-19)21-9(3)4/h8-9,20-21H,1-4H3
InChIKey
KAEVGVKBFDCYOV-UHFFFAOYSA-N
Compound name
2-chloro-4,6-bis(propan-2-ylamino)benzene-1,3,5-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.10944 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11672 177.8
[M+Na]+ 324.09866 185.1
[M-H]- 300.10216 181.6
[M+NH4]+ 319.14326 184.1
[M+K]+ 340.07260 182.3
[M+H-H2O]+ 284.10670 165.5
[M+HCOO]- 346.10764 181.5
[M+CH3COO]- 360.12329 245.3
[M+Na-2H]- 322.08411 174.3
[M]+ 301.10889 170.8
[M]- 301.10999 170.8
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

No patent data available for this compound.