CID 222992

4,5-dimethoxy-2-nitrophenylacetonitrile

Structural Information

Molecular Formula
C10H10N2O4
SMILES
COC1=C(C=C(C(=C1)CC#N)[N+](=O)[O-])OC
InChI
InChI=1S/C10H10N2O4/c1-15-9-5-7(3-4-11)8(12(13)14)6-10(9)16-2/h5-6H,3H2,1-2H3
InChIKey
PKDJSFDIQCAPSY-UHFFFAOYSA-N
Compound name
2-(4,5-dimethoxy-2-nitrophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

222.06406 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.071336 148.8
[M+Na]+ 245.053278 158.8
[M-H]- 221.056784 152.5
[M+NH4]+ 240.097883 164.9
[M+K]+ 261.027218 153.6
[M+H-H2O]+ 205.061320 140.5
[M+HCOO]- 267.062261 170.6
[M+CH3COO]- 281.077911 196.4
[M+Na-2H]- 243.038726 154.5
[M]+ 222.06351142 146.4
[M]- 222.06460858 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

literature stripe

Patent stripe

patents stripe