CID 69321

(nitromethyl)benzene

Structural Information

Molecular Formula
C7H7NO2
SMILES
C1=CC=C(C=C1)C[N+](=O)[O-]
InChI
InChI=1S/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
VLZLOWPYUQHHCG-UHFFFAOYSA-N
Compound name
nitromethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

46
References

28983
Patents

137.04768 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05496 124.5
[M+Na]+ 160.03690 131.8
[M-H]- 136.04040 128.4
[M+NH4]+ 155.08150 145.4
[M+K]+ 176.01084 126.7
[M+H-H2O]+ 120.04494 123.7
[M+HCOO]- 182.04588 151.1
[M+CH3COO]- 196.06153 166.7
[M+Na-2H]- 158.02235 134.4
[M]+ 137.04713 122.8
[M]- 137.04823 122.8
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