CID 3050957

Brn 2889243

Structural Information

Molecular Formula
C13H12ClN5
SMILES
CCNC1=C(C(=C(C(=C1C#N)Cl)C#N)NCC)C#N
InChI
InChI=1S/C13H12ClN5/c1-3-18-12-8(5-15)11(14)9(6-16)13(19-4-2)10(12)7-17/h18-19H,3-4H2,1-2H3
InChIKey
ZWROEXSBSIUEIM-UHFFFAOYSA-N
Compound name
2-chloro-4,6-bis(ethylamino)benzene-1,3,5-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.07812 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08540 172.3
[M+Na]+ 296.06734 180.3
[M-H]- 272.07084 176.3
[M+NH4]+ 291.11194 179.2
[M+K]+ 312.04128 177.2
[M+H-H2O]+ 256.07538 160.1
[M+HCOO]- 318.07632 177.0
[M+CH3COO]- 332.09197 242.5
[M+Na-2H]- 294.05279 170.3
[M]+ 273.07757 165.6
[M]- 273.07867 165.6
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.