CID 78047

1h-indol-3-yl butyrate

Structural Information

Molecular Formula
C12H13NO2
SMILES
CCCC(=O)OC1=CNC2=CC=CC=C21
InChI
InChI=1S/C12H13NO2/c1-2-5-12(14)15-11-8-13-10-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3
InChIKey
DPUSLOQBAPOARC-UHFFFAOYSA-N
Compound name
1H-indol-3-yl butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2048
Patents

203.09464 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 143.8
[M+Na]+ 226.08386 152.8
[M-H]- 202.08736 146.0
[M+NH4]+ 221.12846 163.9
[M+K]+ 242.05780 149.2
[M+H-H2O]+ 186.09190 137.4
[M+HCOO]- 248.09284 166.3
[M+CH3COO]- 262.10849 182.0
[M+Na-2H]- 224.06931 149.6
[M]+ 203.09409 146.2
[M]- 203.09519 146.2
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