CID 11217472

3-[(e)-2-isocyanoethenyl]-1h-indole

Structural Information

Molecular Formula
C11H8N2
SMILES
[C-]#[N+]/C=C/C1=CNC2=CC=CC=C21
InChI
InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6+
InChIKey
JQMYMZZLIOIXEO-VOTSOKGWSA-N
Compound name
3-[(E)-2-isocyanoethenyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

168.06874 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.076016 144.1
[M+Na]+ 191.057958 155.4
[M-H]- 167.061464 144.2
[M+NH4]+ 186.102563 162.4
[M+K]+ 207.031898 143.5
[M+H-H2O]+ 151.066000 135.7
[M+HCOO]- 213.066941 162.7
[M+CH3COO]- 227.082591 179.4
[M+Na-2H]- 189.043406 151.3
[M]+ 168.06819142 135.2
[M]- 168.06928858 135.2
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