CID 6477903

Nsc682794

Structural Information

Molecular Formula
C12H16N2O2
SMILES
C1CCNC(=O)C(C1)NC(=C2C=CC=C2)O
InChI
InChI=1S/C12H16N2O2/c15-11(9-5-1-2-6-9)14-10-7-3-4-8-13-12(10)16/h1-2,5-6,10,14-15H,3-4,7-8H2,(H,13,16)
InChIKey
XXQWNVAFZYLQKV-UHFFFAOYSA-N
Compound name
3-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.12119 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.12847 149.6
[M+Na]+ 243.11041 151.7
[M-H]- 219.11391 152.7
[M+NH4]+ 238.15501 164.9
[M+K]+ 259.08435 152.1
[M+H-H2O]+ 203.11845 142.2
[M+HCOO]- 265.11939 166.9
[M+CH3COO]- 279.13504 184.9
[M+Na-2H]- 241.09586 150.5
[M]+ 220.12064 138.9
[M]- 220.12174 138.9
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.