CID 7422

3-nitrotoluene

Structural Information

Molecular Formula
C7H7NO2
SMILES
CC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
InChIKey
QZYHIOPPLUPUJF-UHFFFAOYSA-N
Compound name
1-methyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

71
References

8124
Patents

137.04768 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05496 123.8
[M+Na]+ 160.03690 132.0
[M-H]- 136.04040 128.1
[M+NH4]+ 155.08150 145.0
[M+K]+ 176.01084 126.9
[M+H-H2O]+ 120.04494 123.3
[M+HCOO]- 182.04588 150.3
[M+CH3COO]- 196.06153 167.8
[M+Na-2H]- 158.02235 133.1
[M]+ 137.04713 122.4
[M]- 137.04823 122.4
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