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]+ 264.15941 162.3
[M+Na]+ 286.14135 168.2
[M-H]- 262.14485 164.6
[M+NH4]+ 281.18595 178.1
[M+K]+ 302.11529 161.2
[M+H-H2O]+ 246.14939 161.0
[M+HCOO]- 308.15033 183.0
[M+CH3COO]- 322.16598 193.4
[M+Na-2H]- 284.12680 163.3
[M]+ 263.15158 161.9
[M]- 263.15268 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.