CID 83315

2-chloro-5-nitrotoluene

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

611
Patents

171.00871 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.015986 130.5
[M+Na]+ 193.997928 140.0
[M-H]- 170.001434 134.6
[M+NH4]+ 189.042533 151.3
[M+K]+ 209.971868 133.2
[M+H-H2O]+ 154.005970 131.1
[M+HCOO]- 216.006911 152.3
[M+CH3COO]- 230.022561 172.8
[M+Na-2H]- 191.983376 138.4
[M]+ 171.00816142 131.4
[M]- 171.00925858 131.4
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