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]+ 271.07468 156.2
[M+Na]+ 293.05662 163.8
[M-H]- 269.06012 157.5
[M+NH4]+ 288.10122 171.5
[M+K]+ 309.03056 160.2
[M+H-H2O]+ 253.06466 150.3
[M+HCOO]- 315.06560 168.1
[M+CH3COO]- 329.08125 194.8
[M+Na-2H]- 291.04207 159.2
[M]+ 270.06685 155.8
[M]- 270.06795 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.