CID 4155478

2-ethyl-5-nitroaniline

Structural Information

Molecular Formula
C8H10N2O2
SMILES
CCC1=C(C=C(C=C1)[N+](=O)[O-])N
InChI
InChI=1S/C8H10N2O2/c1-2-6-3-4-7(10(11)12)5-8(6)9/h3-5H,2,9H2,1H3
InChIKey
MMZWMCKTKJKIMC-UHFFFAOYSA-N
Compound name
2-ethyl-5-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

147
Patents

166.07423 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.08151 132.0
[M+Na]+ 189.06345 139.7
[M-H]- 165.06695 135.7
[M+NH4]+ 184.10805 151.6
[M+K]+ 205.03739 133.9
[M+H-H2O]+ 149.07149 130.9
[M+HCOO]- 211.07243 158.5
[M+CH3COO]- 225.08808 175.8
[M+Na-2H]- 187.04890 139.4
[M]+ 166.07368 129.5
[M]- 166.07478 129.5
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