CID 54594466

5-amino-2-methanesulfonyl-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid

Structural Information

Molecular Formula
C11H14N2O4S
SMILES
CS(=O)(=O)N1CCC2=C(C1)C=CC(=C2N)C(=O)O
InChI
InChI=1S/C11H14N2O4S/c1-18(16,17)13-5-4-8-7(6-13)2-3-9(10(8)12)11(14)15/h2-3H,4-6,12H2,1H3,(H,14,15)
InChIKey
XCNILEWTJOBRDG-UHFFFAOYSA-N
Compound name
5-amino-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0674 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.074676 156.2
[M+Na]+ 293.056618 163.8
[M-H]- 269.060124 157.5
[M+NH4]+ 288.101223 171.5
[M+K]+ 309.030558 160.2
[M+H-H2O]+ 253.064660 150.3
[M+HCOO]- 315.065601 168.1
[M+CH3COO]- 329.081251 194.8
[M+Na-2H]- 291.042066 159.2
[M]+ 270.06685142 155.8
[M]- 270.06794858 155.8
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.