CID 22032644

4-isocyanato-1h-indole

Structural Information

Molecular Formula
C9H6N2O
SMILES
C1=CC2=C(C=CN2)C(=C1)N=C=O
InChI
InChI=1S/C9H6N2O/c12-6-11-9-3-1-2-8-7(9)4-5-10-8/h1-5,10H
InChIKey
WZBUDUAPHLTEEJ-UHFFFAOYSA-N
Compound name
4-isocyanato-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

158.04802 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.05530 127.8
[M+Na]+ 181.03724 138.4
[M-H]- 157.04074 131.9
[M+NH4]+ 176.08184 150.2
[M+K]+ 197.01118 134.8
[M+H-H2O]+ 141.04528 121.5
[M+HCOO]- 203.04622 154.9
[M+CH3COO]- 217.06187 176.6
[M+Na-2H]- 179.02269 137.5
[M]+ 158.04747 128.9
[M]- 158.04857 128.9
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