CID 3053835

Brn 1180075

Structural Information

Molecular Formula
C16H17ClN6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNC(=O)C3=CN=C(C=C3)Cl
InChI
InChI=1S/C16H17ClN6O3/c1-21-13-12(15(25)22(2)16(21)26)23(9-20-13)7-3-6-18-14(24)10-4-5-11(17)19-8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,24)
InChIKey
XFKIJFYTVRAKEZ-UHFFFAOYSA-N
Compound name
6-chloro-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.10507 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11235 184.9
[M+Na]+ 399.09429 200.0
[M+NH4]+ 394.13889 189.0
[M+K]+ 415.06823 195.7
[M-H]- 375.09779 185.5
[M+Na-2H]- 397.07974 190.3
[M]+ 376.10452 187.2
[M]- 376.10562 187.2
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.