CID 90289

2-methyl-3-nitrobenzyl alcohol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

271
Patents

167.05824 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 131.4
[M+Na]+ 190.04746 139.5
[M-H]- 166.05096 134.4
[M+NH4]+ 185.09206 150.9
[M+K]+ 206.02140 133.8
[M+H-H2O]+ 150.05550 130.9
[M+HCOO]- 212.05644 156.3
[M+CH3COO]- 226.07209 171.0
[M+Na-2H]- 188.03291 139.2
[M]+ 167.05769 130.3
[M]- 167.05879 130.3
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