CID 28125533

Granegillin

Structural Information

Molecular Formula
C12H20N2O2
SMILES
CC[C@H](C)C1=CN=C(C(=O)N1O)CC(C)C
InChI
InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3/t9-/m0/s1
InChIKey
IUZCDJYHMMWBBE-VIFPVBQESA-N
Compound name
6-[(2S)-butan-2-yl]-1-hydroxy-3-(2-methylpropyl)pyrazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

224.15248 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.15976 151.6
[M+Na]+ 247.14170 159.9
[M-H]- 223.14520 151.6
[M+NH4]+ 242.18630 167.2
[M+K]+ 263.11564 157.5
[M+H-H2O]+ 207.14974 144.6
[M+HCOO]- 269.15068 169.7
[M+CH3COO]- 283.16633 191.6
[M+Na-2H]- 245.12715 153.3
[M]+ 224.15193 153.9
[M]- 224.15303 153.9
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