CID 3069884

85461-01-4

Structural Information

Molecular Formula
C18H21Cl2N7O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN=C(NC3=C(C=CC=C3Cl)Cl)N(C)C
InChI
InChI=1S/C18H21Cl2N7O2/c1-24(2)17(23-13-11(19)6-5-7-12(13)20)21-8-9-27-10-22-15-14(27)16(28)26(4)18(29)25(15)3/h5-7,10H,8-9H2,1-4H3,(H,21,23)
InChIKey
XHJIEWYFHPTOEI-UHFFFAOYSA-N
Compound name
3-(2,6-dichlorophenyl)-2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,1-dimethylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.11337 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.12065 203.9
[M+Na]+ 460.10259 216.2
[M-H]- 436.10609 210.0
[M+NH4]+ 455.14719 213.7
[M+K]+ 476.07653 209.9
[M+H-H2O]+ 420.11063 193.5
[M+HCOO]- 482.11157 218.3
[M+CH3COO]- 496.12722 239.2
[M+Na-2H]- 458.08804 205.0
[M]+ 437.11282 214.1
[M]- 437.11392 214.1
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.