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]+ 144.044386 129.5
[M+Na]+ 166.026328 140.6
[M-H]- 142.029834 133.2
[M+NH4]+ 161.070933 149.0
[M+K]+ 182.000268 136.8
[M+H-H2O]+ 126.034370 117.7
[M+HCOO]- 188.035311 151.0
[M+CH3COO]- 202.050961 186.3
[M+Na-2H]- 164.011776 136.5
[M]+ 143.03656142 124.7
[M]- 143.03765858 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