CID 5743752

2-amino-6-nitro-4-neopentylphenol

Structural Information

Molecular Formula
C11H16N2O3
SMILES
CC(C)(C)CC1=CC(=C(C(=C1)[N+](=O)[O-])O)N
InChI
InChI=1S/C11H16N2O3/c1-11(2,3)6-7-4-8(12)10(14)9(5-7)13(15)16/h4-5,14H,6,12H2,1-3H3
InChIKey
NVKBPXZFYMDQOR-UHFFFAOYSA-N
Compound name
2-amino-4-(2,2-dimethylpropyl)-6-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.11609 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.123366 148.3
[M+Na]+ 247.105308 155.6
[M-H]- 223.108814 150.9
[M+NH4]+ 242.149913 165.3
[M+K]+ 263.079248 149.2
[M+H-H2O]+ 207.113350 147.6
[M+HCOO]- 269.114291 170.9
[M+CH3COO]- 283.129941 185.0
[M+Na-2H]- 245.090756 154.4
[M]+ 224.11554142 146.2
[M]- 224.11663858 146.2
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

No patent data available for this compound.