CID 122651682

1800070-34-1

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC1=C(C(=CC=C1)[N+](=O)[O-])COC
InChI
InChI=1S/C9H11NO3/c1-7-4-3-5-9(10(11)12)8(7)6-13-2/h3-5H,6H2,1-2H3
InChIKey
IZUNBHDJFCIZMU-UHFFFAOYSA-N
Compound name
2-(methoxymethyl)-1-methyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

181.0739 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 136.2
[M+Na]+ 204.063118 144.3
[M-H]- 180.066624 140.5
[M+NH4]+ 199.107723 155.9
[M+K]+ 220.037058 139.3
[M+H-H2O]+ 164.071160 135.2
[M+HCOO]- 226.072101 162.2
[M+CH3COO]- 240.087751 177.0
[M+Na-2H]- 202.048566 143.9
[M]+ 181.07335142 137.3
[M]- 181.07444858 137.3
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