CID 13281361

35283-09-1

Structural Information

Molecular Formula
C11H9NO4
SMILES
CCOC(=O)C#CC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H9NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8H,2H2,1H3
InChIKey
BDBUSSJVLJJIDV-UHFFFAOYSA-N
Compound name
ethyl 3-(3-nitrophenyl)prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

219.05316 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.06044 153.0
[M+Na]+ 242.04238 162.0
[M-H]- 218.04588 155.0
[M+NH4]+ 237.08698 168.5
[M+K]+ 258.01632 155.2
[M+H-H2O]+ 202.05042 144.9
[M+HCOO]- 264.05136 171.7
[M+CH3COO]- 278.06701 188.2
[M+Na-2H]- 240.02783 157.3
[M]+ 219.05261 147.9
[M]- 219.05371 147.9
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