CID 3159583

3-formyl-5-methyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C11H9NO3
SMILES
CC1=CC2=C(C=C1)NC(=C2C=O)C(=O)O
InChI
InChI=1S/C11H9NO3/c1-6-2-3-9-7(4-6)8(5-13)10(12-9)11(14)15/h2-5,12H,1H3,(H,14,15)
InChIKey
BMVNZBKQRRYJSV-UHFFFAOYSA-N
Compound name
3-formyl-5-methyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

203.05824 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.06552 140.4
[M+Na]+ 226.04746 151.4
[M-H]- 202.05096 142.3
[M+NH4]+ 221.09206 160.3
[M+K]+ 242.02140 147.2
[M+H-H2O]+ 186.05550 135.1
[M+HCOO]- 248.05644 162.1
[M+CH3COO]- 262.07209 180.8
[M+Na-2H]- 224.03291 145.1
[M]+ 203.05769 142.3
[M]- 203.05879 142.3
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