CID 252793

1-chloro-2,5-dimethyl-4-nitrobenzene

Structural Information

Molecular Formula
C8H8ClNO2
SMILES
CC1=CC(=C(C=C1Cl)C)[N+](=O)[O-]
InChI
InChI=1S/C8H8ClNO2/c1-5-4-8(10(11)12)6(2)3-7(5)9/h3-4H,1-2H3
InChIKey
JMEXAQBBMDHIGQ-UHFFFAOYSA-N
Compound name
1-chloro-2,5-dimethyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

207
Patents

185.02435 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03163 133.2
[M+Na]+ 208.01357 149.0
[M+NH4]+ 203.05817 142.8
[M+K]+ 223.98751 144.3
[M-H]- 184.01707 137.4
[M+Na-2H]- 205.99902 140.6
[M]+ 185.02380 137.0
[M]- 185.02490 137.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe