CID 52273

2,5-dimethyl-4-nitrobenzonitrile

Structural Information

Molecular Formula
C9H8N2O2
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])C)C#N
InChI
InChI=1S/C9H8N2O2/c1-6-4-9(11(12)13)7(2)3-8(6)5-10/h3-4H,1-2H3
InChIKey
AIJHILQDGSFDQP-UHFFFAOYSA-N
Compound name
2,5-dimethyl-4-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

176.05858 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.065856 140.0
[M+Na]+ 199.047798 150.7
[M-H]- 175.051304 143.9
[M+NH4]+ 194.092403 157.9
[M+K]+ 215.021738 144.7
[M+H-H2O]+ 159.055840 132.3
[M+HCOO]- 221.056781 161.7
[M+CH3COO]- 235.072431 190.0
[M+Na-2H]- 197.033246 145.9
[M]+ 176.05803142 134.8
[M]- 176.05912858 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

No literature data available for this compound.

Patent stripe

patents stripe