CID 705294

3-(2-methyl-1h-indol-3-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C12H10N2O
SMILES
CC1=C(C2=CC=CC=C2N1)C(=O)CC#N
InChI
InChI=1S/C12H10N2O/c1-8-12(11(15)6-7-13)9-4-2-3-5-10(9)14-8/h2-5,14H,6H2,1H3
InChIKey
WUECABRAWUKURJ-UHFFFAOYSA-N
Compound name
3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

320
Patents

198.07932 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.086596 147.0
[M+Na]+ 221.068538 158.9
[M-H]- 197.072044 148.6
[M+NH4]+ 216.113143 165.2
[M+K]+ 237.042478 152.8
[M+H-H2O]+ 181.076580 134.0
[M+HCOO]- 243.077521 165.5
[M+CH3COO]- 257.093171 195.0
[M+Na-2H]- 219.053986 151.2
[M]+ 198.07877142 142.9
[M]- 198.07986858 142.9
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