CID 58405561

877676-50-1

Structural Information

Molecular Formula
C12H17ClN4O
SMILES
CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C(C)C)Cl)C
InChI
InChI=1S/C12H17ClN4O/c1-5-8-11(18)16(4)9-6-14-12(13)15-10(9)17(8)7(2)3/h6-8H,5H2,1-4H3/t8-/m1/s1
InChIKey
RKXHCGYXHHPYHQ-MRVPVSSYSA-N
Compound name
(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

268.1091 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11638 162.3
[M+Na]+ 291.09832 173.1
[M-H]- 267.10182 161.4
[M+NH4]+ 286.14292 176.0
[M+K]+ 307.07226 168.1
[M+H-H2O]+ 251.10636 153.9
[M+HCOO]- 313.10730 172.0
[M+CH3COO]- 327.12295 201.2
[M+Na-2H]- 289.08377 164.6
[M]+ 268.10855 164.9
[M]- 268.10965 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe