CID 7473

4-nitrotoluene

Structural Information

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

2D Structure

compound 2d structure
7
Annotation Hits

163
References

30031
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 123.6
[M+Na]+ 160.03690 138.1
[M+NH4]+ 155.08150 133.1
[M+K]+ 176.01084 134.1
[M-H]- 136.04040 127.7
[M+Na-2H]- 158.02235 131.6
[M]+ 137.04713 126.8
[M]- 137.04823 126.8
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