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]+ 205.097146 152.2
[M+Na]+ 227.079088 160.9
[M-H]- 203.082594 155.4
[M+NH4]+ 222.123693 168.6
[M+K]+ 243.053028 154.7
[M+H-H2O]+ 187.087130 144.1
[M+HCOO]- 249.088071 171.9
[M+CH3COO]- 263.103721 193.6
[M+Na-2H]- 225.064536 158.9
[M]+ 204.08932142 146.4
[M]- 204.09041858 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.