CID 31979

N-acetyl-3-methylindole

Structural Information

Molecular Formula
C11H11NO
SMILES
CC1=CN(C2=CC=CC=C12)C(=O)C
InChI
InChI=1S/C11H11NO/c1-8-7-12(9(2)13)11-6-4-3-5-10(8)11/h3-7H,1-2H3
InChIKey
BWMWADPREVTFDJ-UHFFFAOYSA-N
Compound name
1-(3-methylindol-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

173.08406 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.091336 134.7
[M+Na]+ 196.073278 145.7
[M-H]- 172.076784 139.0
[M+NH4]+ 191.117883 157.2
[M+K]+ 212.047218 142.8
[M+H-H2O]+ 156.081320 128.9
[M+HCOO]- 218.082261 158.9
[M+CH3COO]- 232.097911 180.7
[M+Na-2H]- 194.058726 140.9
[M]+ 173.08351142 137.7
[M]- 173.08460858 137.7
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