CID 28507716

2-[(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]acetic acid

Structural Information

Molecular Formula
C12H14N2O3
SMILES
C1CN(CC2=CC=CC=C21)C(=O)NCC(=O)O
InChI
InChI=1S/C12H14N2O3/c15-11(16)7-13-12(17)14-6-5-9-3-1-2-4-10(9)8-14/h1-4H,5-8H2,(H,13,17)(H,15,16)
InChIKey
SDKBFRSMGTTWTQ-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.10045 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.107726 150.6
[M+Na]+ 257.089668 155.6
[M-H]- 233.093174 151.7
[M+NH4]+ 252.134273 166.7
[M+K]+ 273.063608 153.1
[M+H-H2O]+ 217.097710 143.4
[M+HCOO]- 279.098651 168.4
[M+CH3COO]- 293.114301 189.7
[M+Na-2H]- 255.075116 155.5
[M]+ 234.09990142 147.3
[M]- 234.10099858 147.3
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.