CID 83914579

3-isocyanato-6-methyl-1h-indole

Structural Information

Molecular Formula
C10H8N2O
SMILES
CC1=CC2=C(C=C1)C(=CN2)N=C=O
InChI
InChI=1S/C10H8N2O/c1-7-2-3-8-9(4-7)11-5-10(8)12-6-13/h2-5,11H,1H3
InChIKey
LOCKHPTUVGEJNH-UHFFFAOYSA-N
Compound name
3-isocyanato-6-methyl-1H-indole
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 132.5
[M+Na]+ 195.052878 143.6
[M-H]- 171.056384 136.8
[M+NH4]+ 190.097483 154.6
[M+K]+ 211.026818 139.7
[M+H-H2O]+ 155.060920 126.3
[M+HCOO]- 217.061861 159.3
[M+CH3COO]- 231.077511 180.8
[M+Na-2H]- 193.038326 140.9
[M]+ 172.06311142 134.3
[M]- 172.06420858 134.3
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

No patent data available for this compound.