CID 528966

1576-10-9

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC(C)C1=CC(=C(C=C1)O)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO3/c1-6(2)7-3-4-9(11)8(5-7)10(12)13/h3-6,11H,1-2H3
InChIKey
QYODOKUESLGDSA-UHFFFAOYSA-N
Compound name
2-nitro-4-propan-2-ylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

181.0739 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 135.8
[M+Na]+ 204.063118 143.3
[M-H]- 180.066624 138.8
[M+NH4]+ 199.107723 154.7
[M+K]+ 220.037058 137.8
[M+H-H2O]+ 164.071160 135.2
[M+HCOO]- 226.072101 159.4
[M+CH3COO]- 240.087751 174.9
[M+Na-2H]- 202.048566 141.9
[M]+ 181.07335142 134.4
[M]- 181.07444858 134.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe