CID 69130

1,2,4-trimethyl-5-nitrobenzene

Structural Information

Molecular Formula
C9H11NO2
SMILES
CC1=CC(=C(C=C1C)[N+](=O)[O-])C
InChI
InChI=1S/C9H11NO2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3
InChIKey
WILMQVBUVCETSB-UHFFFAOYSA-N
Compound name
1,2,4-trimethyl-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

165.07898 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.086256 131.8
[M+Na]+ 188.068198 141.1
[M-H]- 164.071704 136.5
[M+NH4]+ 183.112803 152.6
[M+K]+ 204.042138 135.6
[M+H-H2O]+ 148.076240 131.5
[M+HCOO]- 210.077181 157.7
[M+CH3COO]- 224.092831 176.1
[M+Na-2H]- 186.053646 138.9
[M]+ 165.07843142 132.0
[M]- 165.07952858 132.0
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