CID 45792076

1-{[(prop-2-yn-1-yl)carbamoyl]amino}-2,3-dihydro-1h-indene-1-carboxylic acid

Structural Information

Molecular Formula
C14H14N2O3
SMILES
C#CCNC(=O)NC1(CCC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C14H14N2O3/c1-2-9-15-13(19)16-14(12(17)18)8-7-10-5-3-4-6-11(10)14/h1,3-6H,7-9H2,(H,17,18)(H2,15,16,19)
InChIKey
FTCOIUQEHUCDGY-UHFFFAOYSA-N
Compound name
1-(prop-2-ynylcarbamoylamino)-2,3-dihydroindene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.10043 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10771 166.2
[M+Na]+ 281.08965 174.9
[M-H]- 257.09315 167.4
[M+NH4]+ 276.13425 183.9
[M+K]+ 297.06359 168.3
[M+H-H2O]+ 241.09769 154.6
[M+HCOO]- 303.09863 182.0
[M+CH3COO]- 317.11428 202.1
[M+Na-2H]- 279.07510 168.5
[M]+ 258.09988 158.8
[M]- 258.10098 158.8
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.