CID 57346533

106268-98-8

Structural Information

Molecular Formula
C12H15NO5
SMILES
CC1(C(C(=CC=C1[N+](=O)[O-])C(=O)O)CC2CO2)C
InChI
InChI=1S/C12H15NO5/c1-12(2)9(5-7-6-18-7)8(11(14)15)3-4-10(12)13(16)17/h3-4,7,9H,5-6H2,1-2H3,(H,14,15)
InChIKey
DAPSRXDUISDKTB-UHFFFAOYSA-N
Compound name
5,5-dimethyl-4-nitro-6-(oxiran-2-ylmethyl)cyclohexa-1,3-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.09502 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.102296 148.0
[M+Na]+ 276.084238 156.6
[M-H]- 252.087744 155.4
[M+NH4]+ 271.128843 159.9
[M+K]+ 292.058178 151.6
[M+H-H2O]+ 236.092280 147.5
[M+HCOO]- 298.093221 168.6
[M+CH3COO]- 312.108871 190.1
[M+Na-2H]- 274.069686 154.6
[M]+ 253.09447142 151.1
[M]- 253.09556858 151.1
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.