CID 4255416

4-(1,1-dimethyl-2-nitroethyl)benzonitrile

Structural Information

Molecular Formula
C11H12N2O2
SMILES
CC(C)(C[N+](=O)[O-])C1=CC=C(C=C1)C#N
InChI
InChI=1S/C11H12N2O2/c1-11(2,8-13(14)15)10-5-3-9(7-12)4-6-10/h3-6H,8H2,1-2H3
InChIKey
FNECVBKHCBVTJM-UHFFFAOYSA-N
Compound name
4-(2-methyl-1-nitropropan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.08987 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.09715 152.2
[M+Na]+ 227.07909 160.9
[M-H]- 203.08259 155.4
[M+NH4]+ 222.12369 168.6
[M+K]+ 243.05303 154.7
[M+H-H2O]+ 187.08713 144.1
[M+HCOO]- 249.08807 171.9
[M+CH3COO]- 263.10372 193.6
[M+Na-2H]- 225.06454 158.9
[M]+ 204.08932 146.4
[M]- 204.09042 146.4
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

No patent data available for this compound.