CID 382100

Nsc669459

Structural Information

Molecular Formula
C14H16N2O3
SMILES
CC1=C(C(=O)C(=C(C1=O)C)C2=CN(N=C2)COC)C
InChI
InChI=1S/C14H16N2O3/c1-8-9(2)14(18)12(10(3)13(8)17)11-5-15-16(6-11)7-19-4/h5-6H,7H2,1-4H3
InChIKey
NSVITLWGSHBBRK-UHFFFAOYSA-N
Compound name
2-[1-(methoxymethyl)pyrazol-4-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1161 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.12338 156.9
[M+Na]+ 283.10532 168.3
[M-H]- 259.10882 162.4
[M+NH4]+ 278.14992 173.9
[M+K]+ 299.07926 165.0
[M+H-H2O]+ 243.11336 149.5
[M+HCOO]- 305.11430 179.0
[M+CH3COO]- 319.12995 199.3
[M+Na-2H]- 281.09077 157.4
[M]+ 260.11555 161.7
[M]- 260.11665 161.7
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.