CID 83816361

2-isocyanato-1-methyl-1h-indole

Structural Information

Molecular Formula
C10H8N2O
SMILES
CN1C2=CC=CC=C2C=C1N=C=O
InChI
InChI=1S/C10H8N2O/c1-12-9-5-3-2-4-8(9)6-10(12)11-7-13/h2-6H,1H3
InChIKey
PAYLLVJEXALHKC-UHFFFAOYSA-N
Compound name
2-isocyanato-1-methylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.06366 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.07094 131.9
[M+Na]+ 195.05288 143.5
[M-H]- 171.05638 137.6
[M+NH4]+ 190.09748 154.8
[M+K]+ 211.02682 140.5
[M+H-H2O]+ 155.06092 125.5
[M+HCOO]- 217.06186 160.2
[M+CH3COO]- 231.07751 183.4
[M+Na-2H]- 193.03833 140.8
[M]+ 172.06311 135.6
[M]- 172.06421 135.6
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

No patent data available for this compound.