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]+ 261.123376 156.9
[M+Na]+ 283.105318 168.3
[M-H]- 259.108824 162.4
[M+NH4]+ 278.149923 173.9
[M+K]+ 299.079258 165.0
[M+H-H2O]+ 243.113360 149.5
[M+HCOO]- 305.114301 179.0
[M+CH3COO]- 319.129951 199.3
[M+Na-2H]- 281.090766 157.4
[M]+ 260.11555142 161.7
[M]- 260.11664858 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.