CID 697963

5576-97-6

Structural Information

Molecular Formula
C9H9NO3
SMILES
COC1=CC=C(C=C1)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C9H9NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-7H,1H3/b7-6+
InChIKey
JKQUXSHVQGBODD-VOTSOKGWSA-N
Compound name
1-methoxy-4-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

338
Patents

179.05824 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 135.9
[M+Na]+ 202.047458 143.5
[M-H]- 178.050964 139.9
[M+NH4]+ 197.092063 155.3
[M+K]+ 218.021398 137.8
[M+H-H2O]+ 162.055500 134.8
[M+HCOO]- 224.056441 162.2
[M+CH3COO]- 238.072091 174.1
[M+Na-2H]- 200.032906 144.2
[M]+ 179.05769142 135.8
[M]- 179.05878858 135.8
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