CID 54592730

1-(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-5-methyl-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C14H16N4O4S
SMILES
CC1=C(N=NN1C2=CC=CC3=C2CCN(C3)S(=O)(=O)C)C(=O)O
InChI
InChI=1S/C14H16N4O4S/c1-9-13(14(19)20)15-16-18(9)12-5-3-4-10-8-17(23(2,21)22)7-6-11(10)12/h3-5H,6-8H2,1-2H3,(H,19,20)
InChIKey
OUROTHUIYNHBHI-UHFFFAOYSA-N
Compound name
5-methyl-1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.08923 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09651 175.7
[M+Na]+ 359.07845 186.6
[M+NH4]+ 354.12305 180.3
[M+K]+ 375.05239 183.1
[M-H]- 335.08195 174.7
[M+Na-2H]- 357.06390 178.7
[M]+ 336.08868 177.1
[M]- 336.08978 177.1
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.