CID 736407

(3e)-4-(1-methyl-1h-indol-3-yl)but-3-en-2-one

Structural Information

Molecular Formula
C13H13NO
SMILES
CC(=O)/C=C/C1=CN(C2=CC=CC=C21)C
InChI
InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+
InChIKey
HCYQBFAGILCNRB-BQYQJAHWSA-N
Compound name
(E)-4-(1-methylindol-3-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

199.09972 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.10700 143.1
[M+Na]+ 222.08894 153.5
[M-H]- 198.09244 147.0
[M+NH4]+ 217.13354 164.4
[M+K]+ 238.06288 149.4
[M+H-H2O]+ 182.09698 136.9
[M+HCOO]- 244.09792 166.8
[M+CH3COO]- 258.11357 185.9
[M+Na-2H]- 220.07439 148.1
[M]+ 199.09917 146.0
[M]- 199.10027 146.0
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