CID 9575397

Chembl68099

Structural Information

Molecular Formula
C19H18Cl2N6
SMILES
CN(C)C(CC1=C(C=CC=C1Cl)Cl)/N=C(\NC#N)/NC2=CC=C(C=C2)C#N
InChI
InChI=1S/C19H18Cl2N6/c1-27(2)18(10-15-16(20)4-3-5-17(15)21)26-19(24-12-23)25-14-8-6-13(11-22)7-9-14/h3-9,18H,10H2,1-2H3,(H2,24,25,26)
InChIKey
CTXKRDCBIXHBQO-UHFFFAOYSA-N
Compound name
1-cyano-3-(4-cyanophenyl)-2-[2-(2,6-dichlorophenyl)-1-(dimethylamino)ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.097 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10428 203.7
[M+Na]+ 423.08622 211.9
[M-H]- 399.08972 208.1
[M+NH4]+ 418.13082 211.4
[M+K]+ 439.06016 205.5
[M+H-H2O]+ 383.09426 187.5
[M+HCOO]- 445.09520 211.4
[M+CH3COO]- 459.11085 248.2
[M+Na-2H]- 421.07167 201.0
[M]+ 400.09645 197.3
[M]- 400.09755 197.3
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.