CID 54593100

5-methyl-1h-indol-3-yl acetate

Structural Information

Molecular Formula
C11H11NO2
SMILES
CC1=CC2=C(C=C1)NC=C2OC(=O)C
InChI
InChI=1S/C11H11NO2/c1-7-3-4-10-9(5-7)11(6-12-10)14-8(2)13/h3-6,12H,1-2H3
InChIKey
QKWOFMOZNIEQDR-UHFFFAOYSA-N
Compound name
(5-methyl-1H-indol-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

189.07898 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 138.6
[M+Na]+ 212.06820 149.1
[M-H]- 188.07170 141.5
[M+NH4]+ 207.11280 159.7
[M+K]+ 228.04214 145.8
[M+H-H2O]+ 172.07624 132.9
[M+HCOO]- 234.07718 161.5
[M+CH3COO]- 248.09283 180.1
[M+Na-2H]- 210.05365 144.4
[M]+ 189.07843 141.2
[M]- 189.07953 141.2
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