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

21
Patents

158.04802 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.055296 127.8
[M+Na]+ 181.037238 138.4
[M-H]- 157.040744 131.9
[M+NH4]+ 176.081843 150.2
[M+K]+ 197.011178 134.8
[M+H-H2O]+ 141.045280 121.5
[M+HCOO]- 203.046221 154.9
[M+CH3COO]- 217.061871 176.6
[M+Na-2H]- 179.022686 137.5
[M]+ 158.04747142 128.9
[M]- 158.04856858 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