CID 3015970

4-methoxy-alpha-(nitromethyl)benzyl alcohol

Structural Information

Molecular Formula
C9H11NO4
SMILES
COC1=CC=C(C=C1)C(C[N+](=O)[O-])O
InChI
InChI=1S/C9H11NO4/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13/h2-5,9,11H,6H2,1H3
InChIKey
KLESIDDCPSMIRB-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-2-nitroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

197.0688 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.076076 139.8
[M+Na]+ 220.058018 146.1
[M-H]- 196.061524 142.2
[M+NH4]+ 215.102623 157.5
[M+K]+ 236.031958 141.0
[M+H-H2O]+ 180.066060 138.5
[M+HCOO]- 242.067001 163.5
[M+CH3COO]- 256.082651 175.8
[M+Na-2H]- 218.043466 146.5
[M]+ 197.06825142 139.3
[M]- 197.06934858 139.3
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