CID 7426

5-nitro-m-xylene

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

802
Patents

151.06332 Da
Monoisotopic Mass

2.5
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