CID 23355187

3-isocyanatoquinoline

Structural Information

Molecular Formula
C10H6N2O
SMILES
C1=CC=C2C(=C1)C=C(C=N2)N=C=O
InChI
InChI=1S/C10H6N2O/c13-7-12-9-5-8-3-1-2-4-10(8)11-6-9/h1-6H
InChIKey
GVZVOMFUIQGLNA-UHFFFAOYSA-N
Compound name
3-isocyanatoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

170.04802 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.055296 131.0
[M+Na]+ 193.037238 140.7
[M-H]- 169.040744 135.9
[M+NH4]+ 188.081843 151.6
[M+K]+ 209.011178 137.7
[M+H-H2O]+ 153.045280 123.8
[M+HCOO]- 215.046221 157.1
[M+CH3COO]- 229.061871 182.6
[M+Na-2H]- 191.022686 142.4
[M]+ 170.04747142 132.1
[M]- 170.04856858 132.1
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