CID 123478

3-chloro-4-nitrotoluene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

272
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 130.5
[M+Na]+ 193.99793 140.0
[M-H]- 170.00143 134.6
[M+NH4]+ 189.04253 151.3
[M+K]+ 209.97187 133.2
[M+H-H2O]+ 154.00597 131.1
[M+HCOO]- 216.00691 152.3
[M+CH3COO]- 230.02256 172.8
[M+Na-2H]- 191.98338 138.4
[M]+ 171.00816 131.4
[M]- 171.00926 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