CID 496662

Nsc697125

Structural Information

Molecular Formula
C15H21NO3
SMILES
CC1=C(C(=C(C(=O)C1=O)C(C)CCC=C(C)C)O)N
InChI
InChI=1S/C15H21NO3/c1-8(2)6-5-7-9(3)11-14(18)12(16)10(4)13(17)15(11)19/h6,9,18H,5,7,16H2,1-4H3
InChIKey
XLXAGOXNBSTQMA-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.15213 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.15941 161.2
[M+Na]+ 286.14135 168.7
[M-H]- 262.14485 163.4
[M+NH4]+ 281.18595 177.6
[M+K]+ 302.11529 165.3
[M+H-H2O]+ 246.14939 155.7
[M+HCOO]- 308.15033 180.4
[M+CH3COO]- 322.16598 202.5
[M+Na-2H]- 284.12680 158.2
[M]+ 263.15158 161.1
[M]- 263.15268 161.1
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

No patent data available for this compound.