CID 3017233

61131-60-0

Structural Information

Molecular Formula
C9H9NO3
SMILES
CC(=CC1=CC(=CC=C1)O)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO3/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-6,11H,1H3
InChIKey
PSRIKSDCVRDVKZ-UHFFFAOYSA-N
Compound name
3-(2-nitroprop-1-enyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

179.05824 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 135.6
[M+Na]+ 202.047458 142.5
[M-H]- 178.050964 138.2
[M+NH4]+ 197.092063 154.2
[M+K]+ 218.021398 136.3
[M+H-H2O]+ 162.055500 134.9
[M+HCOO]- 224.056441 159.4
[M+CH3COO]- 238.072091 172.0
[M+Na-2H]- 200.032906 142.2
[M]+ 179.05769142 133.0
[M]- 179.05878858 133.0
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