CID 80208

(2-nitroethyl)benzene

Structural Information

Molecular Formula
C8H9NO2
SMILES
C1=CC=C(C=C1)CC[N+](=O)[O-]
InChI
InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
XAWCLWKTUKMCMO-UHFFFAOYSA-N
Compound name
2-nitroethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

1490
Patents

151.06332 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 129.5
[M+Na]+ 174.05254 136.2
[M-H]- 150.05604 133.1
[M+NH4]+ 169.09714 149.8
[M+K]+ 190.02648 130.9
[M+H-H2O]+ 134.06058 128.4
[M+HCOO]- 196.06152 155.6
[M+CH3COO]- 210.07717 169.8
[M+Na-2H]- 172.03799 138.8
[M]+ 151.06277 128.0
[M]- 151.06387 128.0
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