CID 297887

1-chloro-3-methyl-5-nitrobenzene

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

169
Patents

171.00871 Da
Monoisotopic Mass

2.7
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

No literature data available for this compound.

Patent stripe

patents stripe