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

14
Patents

176.05858 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 140.0
[M+Na]+ 199.04780 150.7
[M-H]- 175.05130 143.9
[M+NH4]+ 194.09240 157.9
[M+K]+ 215.02174 144.7
[M+H-H2O]+ 159.05584 132.3
[M+HCOO]- 221.05678 161.7
[M+CH3COO]- 235.07243 190.0
[M+Na-2H]- 197.03325 145.9
[M]+ 176.05803 134.8
[M]- 176.05913 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