CID 3567085

(2-methyl-5-nitrophenyl)methanol

Structural Information

Molecular Formula
C8H9NO3
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])CO
InChI
InChI=1S/C8H9NO3/c1-6-2-3-8(9(11)12)4-7(6)5-10/h2-4,10H,5H2,1H3
InChIKey
IBQRNQSJJZLSTK-UHFFFAOYSA-N
Compound name
(2-methyl-5-nitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

167.05824 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 131.4
[M+Na]+ 190.04746 144.9
[M+NH4]+ 185.09206 139.7
[M+K]+ 206.02140 141.8
[M-H]- 166.05096 134.4
[M+Na-2H]- 188.03291 137.7
[M]+ 167.05769 134.0
[M]- 167.05879 134.0
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

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