CID 79329

5-chloro-2-nitrotoluene

Structural Information

Molecular Formula
C7H6ClNO2
SMILES
CC1=C(C=CC(=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
InChIKey
NSMZCUAVEOTJDS-UHFFFAOYSA-N
Compound name
4-chloro-2-methyl-1-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

375
Patents

171.00871 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.01599 128.8
[M+Na]+ 193.99793 144.4
[M+NH4]+ 189.04253 138.5
[M+K]+ 209.97187 139.8
[M-H]- 170.00143 132.9
[M+Na-2H]- 191.98338 136.7
[M]+ 171.00816 132.5
[M]- 171.00926 132.5
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

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