CID 639510

6-methoxy-3-nitropyridine-2-acetonitrile

Structural Information

Molecular Formula
C8H7N3O3
SMILES
COC1=NC(=C(C=C1)[N+](=O)[O-])CC#N
InChI
InChI=1S/C8H7N3O3/c1-14-8-3-2-7(11(12)13)6(10-8)4-5-9/h2-3H,4H2,1H3
InChIKey
KOOPAOCWSWOMQI-UHFFFAOYSA-N
Compound name
2-(6-methoxy-3-nitro-2-pyridinyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

193.04874 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.056016 140.5
[M+Na]+ 216.037958 150.2
[M-H]- 192.041464 142.5
[M+NH4]+ 211.082563 156.0
[M+K]+ 232.011898 145.0
[M+H-H2O]+ 176.046000 131.3
[M+HCOO]- 238.046941 161.4
[M+CH3COO]- 252.062591 190.4
[M+Na-2H]- 214.023406 147.9
[M]+ 193.04819142 136.0
[M]- 193.04928858 136.0
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