CID 81013

2-nitrocumene

Structural Information

Molecular Formula
C9H11NO2
SMILES
CC(C)C1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C9H11NO2/c1-7(2)8-5-3-4-6-9(8)10(11)12/h3-7H,1-2H3
InChIKey
BSMKYQUHXQAVKG-UHFFFAOYSA-N
Compound name
1-nitro-2-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

494
Patents

165.07898 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.086256 133.2
[M+Na]+ 188.068198 140.3
[M-H]- 164.071704 137.2
[M+NH4]+ 183.112803 153.3
[M+K]+ 204.042138 135.2
[M+H-H2O]+ 148.076240 132.4
[M+HCOO]- 210.077181 158.1
[M+CH3COO]- 224.092831 174.6
[M+Na-2H]- 186.053646 140.2
[M]+ 165.07843142 131.9
[M]- 165.07952858 131.9
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