CID 22344502

208772-42-3

Structural Information

Molecular Formula

C₁₄H₁₅NO₄

SMILES

CC(C)(C)OC(=O)N1C=CC2=C1C=C(C=C2)C(=O)O

InChI

InChI=1S/C14H15NO4/c1-14(2,3)19-13(18)15-7-6-9-4-5-10(12(16)17)8-11(9)15/h4-8H,1-3H3,(H,16,17)

InChIKey

BHQXLSBHVKFYJK-UHFFFAOYSA-N

Compound name

1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 261.1001 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	262.107376	158.2
[M+Na]+	284.089318	167.4
[M-H]-	260.092824	161.1
[M+NH4]+	279.133923	176.2
[M+K]+	300.063258	165.2
[M+H-H2O]+	244.097360	152.5
[M+HCOO]-	306.098301	178.0
[M+CH3COO]-	320.113951	192.5
[M+Na-2H]-	282.074766	162.3
[M]+	261.09955142	162.7
[M]-	261.10064858	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe