CID 12740075

1-nitro-2-(prop-2-yn-1-yloxy)benzene

Structural Information

Molecular Formula
C9H7NO3
SMILES
C#CCOC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C9H7NO3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h1,3-6H,7H2
InChIKey
HCYIVAJBFNTKGZ-UHFFFAOYSA-N
Compound name
1-nitro-2-prop-2-ynoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

177.04259 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 140.7
[M+Na]+ 200.031808 150.4
[M-H]- 176.035314 142.9
[M+NH4]+ 195.076413 157.8
[M+K]+ 216.005748 143.7
[M+H-H2O]+ 160.039850 133.0
[M+HCOO]- 222.040791 160.6
[M+CH3COO]- 236.056441 183.1
[M+Na-2H]- 198.017256 147.1
[M]+ 177.04204142 135.2
[M]- 177.04313858 135.2
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