CID 6739

3-nitro-o-xylene

Structural Information

Molecular Formula
C8H9NO2
SMILES
CC1=C(C(=CC=C1)[N+](=O)[O-])C
InChI
InChI=1S/C8H9NO2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3
InChIKey
FVHAWXWFPBPFOS-UHFFFAOYSA-N
Compound name
1,2-dimethyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1795
Patents

151.06332 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 127.9
[M+Na]+ 174.05254 142.5
[M+NH4]+ 169.09714 137.2
[M+K]+ 190.02648 138.6
[M-H]- 150.05604 132.0
[M+Na-2H]- 172.03799 135.4
[M]+ 151.06277 131.2
[M]- 151.06387 131.2
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