CID 95945

2,6-dimethyl-3-nitroaniline

Structural Information

Molecular Formula
C8H10N2O2
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])C)N
InChI
InChI=1S/C8H10N2O2/c1-5-3-4-7(10(11)12)6(2)8(5)9/h3-4H,9H2,1-2H3
InChIKey
LDFJDBAOBVUXMQ-UHFFFAOYSA-N
Compound name
2,6-dimethyl-3-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

166.07423 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.08151 131.9
[M+Na]+ 189.06345 145.3
[M+NH4]+ 184.10805 140.5
[M+K]+ 205.03739 142.1
[M-H]- 165.06695 136.1
[M+Na-2H]- 187.04890 138.3
[M]+ 166.07368 134.8
[M]- 166.07478 134.8
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