CID 28284194

1071914-76-5

Structural Information

Molecular Formula
C14H15NO3
SMILES
CC(C)CN1C=C(C2=C(C=CC=C21)C(=O)O)C=O
InChI
InChI=1S/C14H15NO3/c1-9(2)6-15-7-10(8-16)13-11(14(17)18)4-3-5-12(13)15/h3-5,7-9H,6H2,1-2H3,(H,17,18)
InChIKey
HRRNWZCAOFUVDE-UHFFFAOYSA-N
Compound name
3-formyl-1-(2-methylpropyl)indole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

245.1052 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.11248 154.0
[M+Na]+ 268.09442 163.8
[M-H]- 244.09792 156.8
[M+NH4]+ 263.13902 172.8
[M+K]+ 284.06836 160.3
[M+H-H2O]+ 228.10246 148.0
[M+HCOO]- 290.10340 175.2
[M+CH3COO]- 304.11905 193.2
[M+Na-2H]- 266.07987 156.3
[M]+ 245.10465 158.2
[M]- 245.10575 158.2
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