CID 10867708

64951-03-7

Structural Information

Molecular Formula
C12H11NO3
SMILES
COC(=O)CC1=C(C2=CC=CC=C2N1)C=O
InChI
InChI=1S/C12H11NO3/c1-16-12(15)6-11-9(7-14)8-4-2-3-5-10(8)13-11/h2-5,7,13H,6H2,1H3
InChIKey
QSWYRLVRWLVNHS-UHFFFAOYSA-N
Compound name
methyl 2-(3-formyl-1H-indol-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

217.0739 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 145.2
[M+Na]+ 240.06312 155.3
[M-H]- 216.06662 147.9
[M+NH4]+ 235.10772 164.9
[M+K]+ 256.03706 151.8
[M+H-H2O]+ 200.07116 139.1
[M+HCOO]- 262.07210 168.1
[M+CH3COO]- 276.08775 184.4
[M+Na-2H]- 238.04857 150.4
[M]+ 217.07335 148.8
[M]- 217.07445 148.8
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