CID 21497627

2-methyl-3-(4-nitrophenyl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C10H8N2O3
SMILES
CC(C#N)C(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H8N2O3/c1-7(6-11)10(13)8-2-4-9(5-3-8)12(14)15/h2-5,7H,1H3
InChIKey
CORMCNBDKYOBCY-UHFFFAOYSA-N
Compound name
2-methyl-3-(4-nitrophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

204.0535 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.06078 149.3
[M+Na]+ 227.04272 157.7
[M-H]- 203.04622 152.4
[M+NH4]+ 222.08732 165.2
[M+K]+ 243.01666 151.9
[M+H-H2O]+ 187.05076 140.8
[M+HCOO]- 249.05170 169.2
[M+CH3COO]- 263.06735 192.9
[M+Na-2H]- 225.02817 153.5
[M]+ 204.05295 143.0
[M]- 204.05405 143.0
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