CID 197180

2-isopropoxynitrobenzene

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC(C)OC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C9H11NO3/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h3-7H,1-2H3
InChIKey
YGURTOHWDPSBAA-UHFFFAOYSA-N
Compound name
1-nitro-2-propan-2-yloxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

90
Patents

181.0739 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 136.6
[M+Na]+ 204.063118 143.6
[M-H]- 180.066624 140.6
[M+NH4]+ 199.107723 155.9
[M+K]+ 220.037058 139.0
[M+H-H2O]+ 164.071160 135.5
[M+HCOO]- 226.072101 161.7
[M+CH3COO]- 240.087751 176.6
[M+Na-2H]- 202.048566 143.7
[M]+ 181.07335142 136.7
[M]- 181.07444858 136.7
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