CID 82677

2-methoxy-5-nitrobenzonitrile

Structural Information

Molecular Formula
C8H6N2O3
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])C#N
InChI
InChI=1S/C8H6N2O3/c1-13-8-3-2-7(10(11)12)4-6(8)5-9/h2-4H,1H3
InChIKey
LTYIIDMVVUWOGP-UHFFFAOYSA-N
Compound name
2-methoxy-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

178.03784 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.045116 138.9
[M+Na]+ 201.027058 149.0
[M-H]- 177.030564 142.5
[M+NH4]+ 196.071663 156.3
[M+K]+ 217.000998 143.6
[M+H-H2O]+ 161.035100 130.8
[M+HCOO]- 223.036041 161.1
[M+CH3COO]- 237.051691 188.1
[M+Na-2H]- 199.012506 145.9
[M]+ 178.03729142 134.2
[M]- 178.03838858 134.2
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