CID 12243796

3-isocyanato-1h-indole

Structural Information

Molecular Formula
C9H6N2O
SMILES
C1=CC=C2C(=C1)C(=CN2)N=C=O
InChI
InChI=1S/C9H6N2O/c12-6-11-9-5-10-8-4-2-1-3-7(8)9/h1-5,10H
InChIKey
MOQVAFASDJTQQU-UHFFFAOYSA-N
Compound name
3-isocyanato-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

158.04802 Da
Monoisotopic Mass

3.4
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

literature stripe

Patent stripe

patents stripe