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

167
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

No literature data available for this compound.

Patent stripe

patents stripe