CID 23423186

174482-81-6

Structural Information

Molecular Formula
C10H11NO4
SMILES
CC(C)C1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO4/c1-6(2)8-4-3-7(10(12)13)5-9(8)11(14)15/h3-6H,1-2H3,(H,12,13)
InChIKey
MHMBAGATQNUECC-UHFFFAOYSA-N
Compound name
3-nitro-4-propan-2-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

209.0688 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.07608 141.9
[M+Na]+ 232.05802 148.8
[M-H]- 208.06152 144.7
[M+NH4]+ 227.10262 159.4
[M+K]+ 248.03196 143.5
[M+H-H2O]+ 192.06606 141.1
[M+HCOO]- 254.06700 164.5
[M+CH3COO]- 268.08265 179.7
[M+Na-2H]- 230.04347 146.4
[M]+ 209.06825 140.9
[M]- 209.06935 140.9
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