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

21
Patents

170.04802 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.05530 131.0
[M+Na]+ 193.03724 140.7
[M-H]- 169.04074 135.9
[M+NH4]+ 188.08184 151.6
[M+K]+ 209.01118 137.7
[M+H-H2O]+ 153.04528 123.8
[M+HCOO]- 215.04622 157.1
[M+CH3COO]- 229.06187 182.6
[M+Na-2H]- 191.02269 142.4
[M]+ 170.04747 132.1
[M]- 170.04857 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