CID 3053836

70454-37-4

Structural Information

Molecular Formula
C17H19ClN6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCNC(=O)C3=CN=C(C=C3)Cl
InChI
InChI=1S/C17H19ClN6O3/c1-22-14-13(16(26)23(2)17(22)27)24(10-21-14)8-4-3-7-19-15(25)11-5-6-12(18)20-9-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,25)
InChIKey
IFNZWKGWQUPUOR-UHFFFAOYSA-N
Compound name
6-chloro-N-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.12073 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12801 191.0
[M+Na]+ 413.10995 203.5
[M-H]- 389.11345 193.6
[M+NH4]+ 408.15455 199.6
[M+K]+ 429.08389 196.3
[M+H-H2O]+ 373.11799 180.3
[M+HCOO]- 435.11893 205.6
[M+CH3COO]- 449.13458 222.1
[M+Na-2H]- 411.09540 193.1
[M]+ 390.12018 199.3
[M]- 390.12128 199.3
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.