CID 19838141

2-(3,4-dimethoxy-5-nitrophenyl)acetonitrile

Structural Information

Molecular Formula
C10H10N2O4
SMILES
COC1=CC(=CC(=C1OC)[N+](=O)[O-])CC#N
InChI
InChI=1S/C10H10N2O4/c1-15-9-6-7(3-4-11)5-8(12(13)14)10(9)16-2/h5-6H,3H2,1-2H3
InChIKey
JHGFTUQULPUEOE-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxy-5-nitrophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

222.06406 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.07134 148.8
[M+Na]+ 245.05328 158.8
[M-H]- 221.05678 152.5
[M+NH4]+ 240.09788 164.9
[M+K]+ 261.02722 153.6
[M+H-H2O]+ 205.06132 140.5
[M+HCOO]- 267.06226 170.6
[M+CH3COO]- 281.07791 196.4
[M+Na-2H]- 243.03873 154.5
[M]+ 222.06351 146.4
[M]- 222.06461 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

patents stripe