CID 23278458

Agrocybenine

Structural Information

Molecular Formula
C12H18N2O
SMILES
CC1=C2C(=NC(C1=O)(C)C)CC(N2)(C)C
InChI
InChI=1S/C12H18N2O/c1-7-9-8(6-11(2,3)14-9)13-12(4,5)10(7)15/h14H,6H2,1-5H3
InChIKey
OTBGQBSPIWKINO-UHFFFAOYSA-N
Compound name
2,2,5,5,7-pentamethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

206.1419 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.14918 144.4
[M+Na]+ 229.13112 155.5
[M-H]- 205.13462 145.9
[M+NH4]+ 224.17572 168.0
[M+K]+ 245.10506 151.9
[M+H-H2O]+ 189.13916 139.6
[M+HCOO]- 251.14010 162.1
[M+CH3COO]- 265.15575 186.3
[M+Na-2H]- 227.11657 149.0
[M]+ 206.14135 144.3
[M]- 206.14245 144.3
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