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]+ 254.10230 148.0
[M+Na]+ 276.08424 156.6
[M-H]- 252.08774 155.4
[M+NH4]+ 271.12884 159.9
[M+K]+ 292.05818 151.6
[M+H-H2O]+ 236.09228 147.5
[M+HCOO]- 298.09322 168.6
[M+CH3COO]- 312.10887 190.1
[M+Na-2H]- 274.06969 154.6
[M]+ 253.09447 151.1
[M]- 253.09557 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.