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

19
Patents

225.06372 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.07100 144.9
[M+Na]+ 248.05294 151.6
[M-H]- 224.05644 147.7
[M+NH4]+ 243.09754 161.6
[M+K]+ 264.02688 146.8
[M+H-H2O]+ 208.06098 143.7
[M+HCOO]- 270.06192 167.7
[M+CH3COO]- 284.07757 181.9
[M+Na-2H]- 246.03839 149.5
[M]+ 225.06317 145.2
[M]- 225.06427 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