CID 495136

Nsc644335

Structural Information

Molecular Formula
C11H16N2O
SMILES
CN1CC2CC(=O)CCC2CC1C#N
InChI
InChI=1S/C11H16N2O/c1-13-7-9-5-11(14)3-2-8(9)4-10(13)6-12/h8-10H,2-5,7H2,1H3
InChIKey
NHACCUQFWWCSRQ-UHFFFAOYSA-N
Compound name
2-methyl-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.12627 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.13355 140.0
[M+Na]+ 215.11549 148.5
[M-H]- 191.11899 142.0
[M+NH4]+ 210.16009 157.5
[M+K]+ 231.08943 143.9
[M+H-H2O]+ 175.12353 127.5
[M+HCOO]- 237.12447 152.9
[M+CH3COO]- 251.14012 196.9
[M+Na-2H]- 213.10094 143.5
[M]+ 192.12572 130.2
[M]- 192.12682 130.2
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.