CID 91791

N-ethyl-5-nitro-o-toluidine

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CCNC1=C(C=CC(=C1)[N+](=O)[O-])C
InChI
InChI=1S/C9H12N2O2/c1-3-10-9-6-8(11(12)13)5-4-7(9)2/h4-6,10H,3H2,1-2H3
InChIKey
JGBJNRPKVSUFSM-UHFFFAOYSA-N
Compound name
N-ethyl-2-methyl-5-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

180.08987 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 136.3
[M+Na]+ 203.07909 143.6
[M-H]- 179.08259 140.5
[M+NH4]+ 198.12369 155.7
[M+K]+ 219.05303 137.9
[M+H-H2O]+ 163.08713 135.1
[M+HCOO]- 225.08807 163.1
[M+CH3COO]- 239.10372 179.6
[M+Na-2H]- 201.06454 144.2
[M]+ 180.08932 135.2
[M]- 180.09042 135.2
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