CID 146049440

2411298-59-2

Structural Information

Molecular Formula
C16H15NO4
SMILES
CC(C)(C)OC(=O)N1C2=CC=CC=C2C=C1C#CC(=O)O
InChI
InChI=1S/C16H15NO4/c1-16(2,3)21-15(20)17-12(8-9-14(18)19)10-11-6-4-5-7-13(11)17/h4-7,10H,1-3H3,(H,18,19)
InChIKey
NZYJHSGSZACNGW-UHFFFAOYSA-N
Compound name
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.1001 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10738 173.2
[M+Na]+ 308.08932 184.1
[M-H]- 284.09282 173.7
[M+NH4]+ 303.13392 188.0
[M+K]+ 324.06326 178.7
[M+H-H2O]+ 268.09736 160.8
[M+HCOO]- 330.09830 186.6
[M+CH3COO]- 344.11395 202.1
[M+Na-2H]- 306.07477 174.3
[M]+ 285.09955 171.2
[M]- 285.10065 171.2
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

No patent data available for this compound.