CID 771477

Methyl 2-(3-formyl-1h-indol-1-yl)acetate

Structural Information

Molecular Formula
C12H11NO3
SMILES
COC(=O)CN1C=C(C2=CC=CC=C21)C=O
InChI
InChI=1S/C12H11NO3/c1-16-12(15)7-13-6-9(8-14)10-4-2-3-5-11(10)13/h2-6,8H,7H2,1H3
InChIKey
ZKSBNZGJGCIDPQ-UHFFFAOYSA-N
Compound name
methyl 2-(3-formylindol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

217.0739 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 144.6
[M+Na]+ 240.06312 155.2
[M-H]- 216.06662 148.7
[M+NH4]+ 235.10772 165.1
[M+K]+ 256.03706 152.5
[M+H-H2O]+ 200.07116 138.2
[M+HCOO]- 262.07210 169.1
[M+CH3COO]- 276.08775 187.0
[M+Na-2H]- 238.04857 150.3
[M]+ 217.07335 150.1
[M]- 217.07445 150.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe