CID 7440

4-nitro-o-xylene

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

5
References

991
Patents

151.06332 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 127.8
[M+Na]+ 174.05254 136.6
[M-H]- 150.05604 132.4
[M+NH4]+ 169.09714 148.8
[M+K]+ 190.02648 131.3
[M+H-H2O]+ 134.06058 127.4
[M+HCOO]- 196.06152 154.0
[M+CH3COO]- 210.07717 171.9
[M+Na-2H]- 172.03799 136.0
[M]+ 151.06277 127.2
[M]- 151.06387 127.2
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