CID 32833

N-isopropyl-4-nitroaniline

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CC(C)NC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H12N2O2/c1-7(2)10-8-3-5-9(6-4-8)11(12)13/h3-7,10H,1-2H3
InChIKey
VTSUWHFLMJLYKN-UHFFFAOYSA-N
Compound name
4-nitro-N-propan-2-ylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

110
Patents

180.08987 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 136.7
[M+Na]+ 203.079088 142.7
[M-H]- 179.082594 140.5
[M+NH4]+ 198.123693 155.6
[M+K]+ 219.053028 137.5
[M+H-H2O]+ 163.087130 135.3
[M+HCOO]- 225.088071 162.5
[M+CH3COO]- 239.103721 179.2
[M+Na-2H]- 201.064536 144.0
[M]+ 180.08932142 134.5
[M]- 180.09041858 134.5
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