CID 15697853

156629-52-6

Structural Information

Molecular Formula
C10H11NO5
SMILES
CC(C)OC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO5/c1-6(2)16-9-4-3-7(10(12)13)5-8(9)11(14)15/h3-6H,1-2H3,(H,12,13)
InChIKey
YRJMQBFZZKIYDN-UHFFFAOYSA-N
Compound name
3-nitro-4-propan-2-yloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

225.06372 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.070996 144.9
[M+Na]+ 248.052938 151.6
[M-H]- 224.056444 147.7
[M+NH4]+ 243.097543 161.6
[M+K]+ 264.026878 146.8
[M+H-H2O]+ 208.060980 143.7
[M+HCOO]- 270.061921 167.7
[M+CH3COO]- 284.077571 181.9
[M+Na-2H]- 246.038386 149.5
[M]+ 225.06317142 145.2
[M]- 225.06426858 145.2
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

patents stripe