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]+ 286.107376 173.2
[M+Na]+ 308.089318 184.1
[M-H]- 284.092824 173.7
[M+NH4]+ 303.133923 188.0
[M+K]+ 324.063258 178.7
[M+H-H2O]+ 268.097360 160.8
[M+HCOO]- 330.098301 186.6
[M+CH3COO]- 344.113951 202.1
[M+Na-2H]- 306.074766 174.3
[M]+ 285.09955142 171.2
[M]- 285.10064858 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.