CID 53440486

1-[(tert-butoxy)carbonyl]-1h-indole-3-carboxylic acid

Structural Information

Molecular Formula
C14H15NO4
SMILES
CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C14H15NO4/c1-14(2,3)19-13(18)15-8-10(12(16)17)9-6-4-5-7-11(9)15/h4-8H,1-3H3,(H,16,17)
InChIKey
YPTCGAOGZZKVFO-UHFFFAOYSA-N
Compound name
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

261.1001 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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