CID 497824

S(+)-2-nitrocurcuphenol

Structural Information

Molecular Formula
C15H21NO3
SMILES
CC1=C(C(=C(C=C1)[C@@H](C)CCC=C(C)C)O)[N+](=O)[O-]
InChI
InChI=1S/C15H21NO3/c1-10(2)6-5-7-11(3)13-9-8-12(4)14(15(13)17)16(18)19/h6,8-9,11,17H,5,7H2,1-4H3/t11-/m0/s1
InChIKey
SJIXZTRUQGLIAU-NSHDSACASA-N
Compound name
3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-2-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.15213 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.159406 162.3
[M+Na]+ 286.141348 168.2
[M-H]- 262.144854 164.6
[M+NH4]+ 281.185953 178.1
[M+K]+ 302.115288 161.2
[M+H-H2O]+ 246.149390 161.0
[M+HCOO]- 308.150331 183.0
[M+CH3COO]- 322.165981 193.4
[M+Na-2H]- 284.126796 163.3
[M]+ 263.15158142 162.0
[M]- 263.15267858 162.0
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

No patent data available for this compound.