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]+ 173.070936 131.9
[M+Na]+ 195.052878 143.5
[M-H]- 171.056384 137.6
[M+NH4]+ 190.097483 154.8
[M+K]+ 211.026818 140.5
[M+H-H2O]+ 155.060920 125.5
[M+HCOO]- 217.061861 160.2
[M+CH3COO]- 231.077511 183.4
[M+Na-2H]- 193.038326 140.8
[M]+ 172.06311142 135.6
[M]- 172.06420858 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.