CID 497823

S(+)-4-nitrocurcuphenol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

263.15213 Da
Monoisotopic Mass

4.9
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

patents stripe