CID 12143713

1-ethynyl-2-isocyanatobenzene

Structural Information

Molecular Formula
C9H5NO
SMILES
C#CC1=CC=CC=C1N=C=O
InChI
InChI=1S/C9H5NO/c1-2-8-5-3-4-6-9(8)10-7-11/h1,3-6H
InChIKey
LPWFQCGPNJLGDJ-UHFFFAOYSA-N
Compound name
1-ethynyl-2-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

143.03711 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.04439 129.5
[M+Na]+ 166.02633 140.6
[M-H]- 142.02983 133.2
[M+NH4]+ 161.07093 149.0
[M+K]+ 182.00027 136.8
[M+H-H2O]+ 126.03437 117.7
[M+HCOO]- 188.03531 151.0
[M+CH3COO]- 202.05096 186.3
[M+Na-2H]- 164.01178 136.5
[M]+ 143.03656 124.7
[M]- 143.03766 124.7
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