CID 597166

2,3-dimethyl-6-nitroaniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

199
Patents

166.07423 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.081506 131.5
[M+Na]+ 189.063448 140.2
[M-H]- 165.066954 135.7
[M+NH4]+ 184.108053 151.5
[M+K]+ 205.037388 134.4
[M+H-H2O]+ 149.071490 130.8
[M+HCOO]- 211.072431 158.0
[M+CH3COO]- 225.088081 176.9
[M+Na-2H]- 187.048896 138.3
[M]+ 166.07368142 129.4
[M]- 166.07477858 129.4
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