CID 3069886

85461-02-5

Structural Information

Molecular Formula
C19H23Cl2N7O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN=C(NC3=C(C=CC=C3Cl)Cl)N(C)C
InChI
InChI=1S/C19H23Cl2N7O2/c1-25(2)18(24-14-12(20)7-5-8-13(14)21)22-9-6-10-28-11-23-16-15(28)17(29)27(4)19(30)26(16)3/h5,7-8,11H,6,9-10H2,1-4H3,(H,22,24)
InChIKey
PSIHSVFEDVSJEE-UHFFFAOYSA-N
Compound name
3-(2,6-dichlorophenyl)-2-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-1,1-dimethylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.12903 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.13631 208.3
[M+Na]+ 474.11825 220.1
[M-H]- 450.12175 214.2
[M+NH4]+ 469.16285 217.5
[M+K]+ 490.09219 213.6
[M+H-H2O]+ 434.12629 197.7
[M+HCOO]- 496.12723 222.3
[M+CH3COO]- 510.14288 242.0
[M+Na-2H]- 472.10370 208.8
[M]+ 451.12848 218.7
[M]- 451.12958 218.7
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

No patent data available for this compound.