CID 297887

3-chloro-5-nitrotoluene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

155
Patents

171.00871 Da
Monoisotopic Mass

2.7
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

No literature data available for this compound.

Patent stripe

patents stripe